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

• ChemBase ID: 207117
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: [C@]1([C@@H](C[C@H](C(O)(C)C)CC1)O)(O)C
• Canonical SMILES: O[C@@H]1C[C@@H](CC[C@@]1(C)O)C(O)(C)C
• InChI: InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3/t7-,8-,10-/m1/s1
• InChIKey: KANCZQSRUGHECB-NQMVMOMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
• IUPAC Traditional name: (1R,2R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

Database IDs

• PubChem SID: 164263027
• PubChem CID: 11876170

CALCULATED PROPERTIES

• Acid pKa: 13.710305
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.11181243
• LogD (pH = 7.4): 0.11181221
• Log P: 0.11181243
• Molar Refractivity: 50.7325 cm^3
• Polarizability: 20.293112 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds