CAS 735274-71-2

rel-(1R,2S)-2-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexanecarboxylic acid

Description:

Rel-(1R,2S)-2-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexanecarboxylic acid is a chiral compound characterized by its specific stereochemistry, indicated by the (1R,2S) configuration. This compound features a cyclohexane ring substituted with a carboxylic acid group and a ketone moiety linked to a 3-methylphenyl group. The presence of the cyclohexane structure contributes to its rigidity and influences its reactivity and interactions with biological systems. The carboxylic acid functional group is known for its acidity and ability to form hydrogen bonds, which can enhance solubility in polar solvents and facilitate interactions with other molecules. The 3-methylphenyl substituent adds hydrophobic character, potentially affecting the compound's pharmacokinetics and binding affinity in biological contexts. Overall, this compound's unique structural features make it of interest in medicinal chemistry and drug design, particularly in the development of therapeutics targeting specific biological pathways.

Formula: C₁₆H₂₀O₃

InChI: InChI=1/C16H20O3/c1-11-5-4-7-13(9-11)15(17)10-12-6-2-3-8-14(12)16(18)19/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3,(H,18,19)/t12-,14+/s2

InChI key: InChIKey=SHLLBHPKCWIMIB-XGJSPVFONA-N

SMILES: C(C(=O)C1=CC(C)=CC=C1)[C@H]2[C@H](C(O)=O)CCCC2

Synonyms:

• rel-(1R,2S)-2-[2-(3-Methylphenyl)-2-oxoethyl]cyclohexanecarboxylic acid
• Cyclohexanecarboxylic acid, 2-[2-(3-methylphenyl)-2-oxoethyl]-, (1R,2S)-rel-