(1S,2R)-2-benzyl-5-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 119090
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: [C@@H]1(C(=O)O)[C@@H](Cc2ccccc2)CCC(=O)C1
• Canonical SMILES: O=C1CC[C@@H]([C@H](C1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H16O3/c15-12-7-6-11(13(9-12)14(16)17)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,16,17)/t11-,13+/m1/s1
• InChIKey: RPYASTUWLRHTAX-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-benzyl-5-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-benzyl-5-oxocyclohexane-1-carboxylic acid
• Synonyms: (1S,2R)-2-benzyl-5-oxocyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162107289
• PubChem CID: 686281

CALCULATED PROPERTIES

• Acid pKa: 4.499354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5356338
• LogD (pH = 7.4): -0.23317304
• Log P: 2.5763304
• Molar Refractivity: 63.7319 cm^3
• Polarizability: 24.916807 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds