(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid

• ChemBase ID: 795694
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: O[C@@](C(=O)O)(c1ccccc1)C1CCCCC1
• Canonical SMILES: OC(=O)[C@](c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m0/s1
• InChIKey: YTRNSQPXEDGWMR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
• IUPAC Traditional name: (R)-cyclohexyl(hydroxy)phenylacetic acid
• Synonyms: alpha-CyclohexylMandelic acid; (R)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid

Database IDs

• CAS Number: 4335-77-7; 20585-39-1

CALCULATED PROPERTIES

• Acid pKa: 4.027028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6025267
• LogD (pH = 7.4): -0.057286497
• Log P: 3.0860767
• Molar Refractivity: 64.4135 cm^3
• Polarizability: 25.455631 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%