What is the molecular formula of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylmethanesulfonic acid
I look at this problem of " (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid" and want to find its molecular formula. This is a matter of deducing molecular composition in organic chemistry.
Analyze its structural fragments first. "Bicyclic [2.2.1] heptyl", a bilicyclic structure containing seven carbons. "7,7-dimethyl", that is, dimethyl is connected at the 7th position of the bilicycle, and dicarbon is increased. In the "2-oxane" epicyclic ring, carbon is replaced by an oxygen atom at the 2nd position. In the "1-ylacetic acid", the acetate group ($CH_2COOH $) is connected at the 1st position.
According to its carbon number, dicycloheptane originally has seven carbons, plus dimethyl biscarbons, and one carbon of the acetate group, a total of ten carbons. The hydrogen number should have a number of $2n + 2 $based on the saturation of the carbon valence bond ($n $is the carbon number), but the structure such as ring and double bond will reduce hydrogen. This structure contains double rings. According to the law of double ring hydrogen reduction, the number of hydrogen reduction is fixed. After calculating the oxygen number, "2-oxane" has one oxygen, and the carboxyl group in the acetic acid group has two oxygen, a total of three oxides.
After detailed calculation, the molecular formula of this compound is $C_ {10} H_ {16} O_3 $. The numbers of carbon, hydrogen, and oxygen are all derived from the organic structure and valence bonds, and are derived from the molecular formula of organic chemistry. This is a common method.
What are the physical properties of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylmethanesulfonic acid
(1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid is an organic compound. Its physical properties have several characteristics.
Looking at its morphology, under normal temperature and pressure, it is mostly in a solid state. Due to the strong intermolecular force, it has a relatively high melting point. The exact value of its melting point varies slightly depending on impurities and test conditions, but it is roughly in a certain temperature range. This is because the molecular structure is closely arranged and the lattice energy acts.
As for solubility, in organic solvents, such as ethanol, ether, etc., show a certain solubility. This is because in its molecular structure, there are both carboxyl groups with a certain polarity, which can form hydrogen bonds with polar organic solvents, etc.; and non-polar bicyclic and methyl parts, which can be compatible with non-polar organic solvents. However, in water, because of its large non-polar part, it prevents it from forming a good interaction with water, so the solubility is relatively limited.
Its density is also an important physical property. Compared with water, the density may be different, which is determined by its molecular composition and accumulation mode. The proportion and spatial arrangement of carbon, hydrogen and oxygen atoms in the molecule affect its mass per unit volume.
In addition, its volatility is low, due to the existence of various forces between molecules, binding molecules escape from the liquid phase, so at room temperature, it is difficult to volatilize into the gas phase.
In summary, the physical properties of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid are controlled by its unique molecular structure and exhibit corresponding characteristics in different environments.
What is the main use of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylmethanesulfonic acid
(1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid, an organic compound. Its main uses are quite extensive, in the field of medicinal chemistry, often used as a key intermediate to assist in the synthesis of many drugs. Because the specific structure gives unique chemical activity, it can precisely react with other compounds to construct complex drug molecular structures, or optimize drug properties, such as improving efficacy and reducing side effects.
In the field of materials science, it also has its uses. Or participate in the preparation of functional materials, with its chemical properties, give materials specific properties, such as improving material stability, solubility or reactivity, laying the foundation for the development of new functional materials.
Furthermore, it is an important tool in organic synthesis research. Chemists use its unique structure and reactivity to design and implement novel organic synthesis routes, explore new chemical reactions and strategies, and promote the development of organic synthesis chemistry. Therefore, (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid plays a key role in many fields and is of great significance to the progress of related science and technology.
What is the preparation method of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylmethanesulfonic acid
To prepare (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid, the following method can be used.
First, a suitable starting material, such as a cyclic compound with a specific substituent, needs to have a functional group that can be converted into the target structure through a series of reactions. Take enol ethers as an example, their structures contain reactive carbon-carbon double bonds and ether bonds, which lay the foundation for subsequent reactions.
First, the starting material is oxidized. A mild oxidizing agent such as m-chloroperoxybenzoic acid (m-CPBA) can be selected. This oxidant can selectively oxidize carbon-carbon double bonds to epoxy structures. Under suitable reaction conditions, such as in dichloromethane solvent, control the reaction temperature between 0 ° C and room temperature, and react for several hours to obtain intermediates containing epoxy structures. This epoxy structure is the key to building a bilicyclic system.
Next step, cyclization is carried out. Under appropriate alkali catalysis, such as potassium carbonate, in a polar aprotic solvent (such as N, N-dimethylformamide, DMF), heated to a certain temperature, such as 80 ° C - 100 ° C, the epoxy structure undergoes nucleophilic substitution with other functional groups in the molecule, thereby forming a bilicyclic [2.2.1] structure.
Furthermore, methylation of the dicyclic structure is carried out. Methylation reagents, such as iodomethane, are used in the presence of bases (such as sodium hydride) in anhydrous tetrahydrofuran solvents at low temperatures, and methyl groups can be introduced at specific positions to form 7,7-dimethyl structures.
Then, the intermediate product is hydrolyzed. Using a dilute acid (e.g. hydrochloric acid) or a dilute base (e.g. sodium hydroxide solution) as a hydrolysis reagent, react at an appropriate temperature (e.g. reflux temperature) to convert specific ester groups or other hydrolyzable functional groups in the molecule into carboxylic groups, thereby obtaining (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid.
After each step of the reaction, it is necessary to pass through appropriate separation and purification methods, such as column chromatography, recrystallization, etc., to ensure the purity of the product, so that the subsequent reaction can proceed smoothly, and finally obtain a high-purity target product.
(1S, 4R) -7,7-Dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylmethanesulfonic acid What are the Quality Standards
(1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid, this is an organic compound. To measure its Quality Standard, consider the following aspects.
First, appearance properties. This compound should usually be a white crystalline powder with uniform texture and no impurities visible to the naked eye. Looking at its color, it should be white and pure. If there is yellowing or other variegated colors, it may be insufficient purity or affected by impurities.
Second, melting point. Its melting point should be within a specific range. Accurate determination of the melting point can determine the purity and crystal structure of the compound. If the measured melting point deviates from the theoretical value, or the melting range is too wide, it indicates that there may be impurities.
Third, purity. Determination by high performance liquid chromatography (HPLC), the purity should reach a high level, generally speaking, the main component content should not be less than 98.0%. The number and area of impurity peaks need to be strictly controlled to prevent impurities from affecting the quality and properties of the compound.
Fourth, related substances. Use thin layer chromatography (TLC) or HPLC to detect related substances, and specify the limit of specific impurities to avoid the accumulation of harmful impurities.
Fifth, weight loss on drying. Through dry weight loss determination, the content of moisture and volatile impurities is controlled to ensure the stability and quality of the compound. Usually it is required that the dry weight loss should not exceed a certain percentage.
Sixth, incandescent residue. Detecting incandescent residue can control the residual amount of inorganic impurities. Generally, the limit of incandescent residue is very low to ensure the purity of the compound.
In summary, through strict control of the appearance, melting point, purity, related substances, drying weight loss and incandescent residue Quality Standards can ensure the quality of (1S, 4R) -7,7-dimethyl-2-oxabicyclo [2.2.1] heptyl-1-ylacetic acid.