(1R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

• ChemBase ID: 138235
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C[C@@H]1C[C@H](C(CC1)C(O)(C)C)O
• Canonical SMILES: C[C@H]1CCC([C@@H](C1)O)C(O)(C)C
• InChI: InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8?,9+/m0/s1
• InChIKey: LMXFTMYMHGYJEI-UBGVJBJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
• IUPAC Traditional name: (1R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
• Synonyms: (+)-cis-p-Menthane-3,8-diol; (+)-顺式-对薄荷烷-3,8-二醇

Database IDs

• CAS Number: 92471-23-3
• MDL Number: MFCD19237363
• PubChem SID: 162232493
• PubChem CID: 71310121

CALCULATED PROPERTIES

• Acid pKa: 14.61434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2347152
• LogD (pH = 7.4): 1.2347151
• Log P: 1.2347152
• Molar Refractivity: 49.1826 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H20O2