(1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol

• ChemBase ID: 304492
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C1C[C@H]([C@H](C[C@]1(O)C)O)C(C)(C)O
• Canonical SMILES: O[C@H]1C[C@@](C)(O)CC[C@H]1C(O)(C)C
• InChI: InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
• InChIKey: JRNAYJOJYCECDH-WEDXCCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
• IUPAC Traditional name: (1S,3S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
• Synonyms: p-Menthane-1,3,8-triol

Database IDs

• CAS Number: 155348-06-4

CALCULATED PROPERTIES

• Acid pKa: 14.421539
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23123977
• LogD (pH = 7.4): -0.23123981
• Log P: -0.23123977
• Molar Refractivity: 50.8981 cm^3
• Polarizability: 20.293112 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil