(1S,2S,4S)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,4-triol

• ChemBase ID: 304968
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C1C[C@](C[C@@H]([C@@]1(C)O)O)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CC[C@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
• InChIKey: RKROZYQLIWCOBD-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,4-triol
• IUPAC Traditional name: (1S,2S,4S)-4-isopropyl-1-methylcyclohexane-1,2,4-triol
• Synonyms: p-Menthane-1,2,4-triol; Mullilam diol

Database IDs

• CAS Number: 36150-04-6

CALCULATED PROPERTIES

• Acid pKa: 13.616847
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.19492587
• LogD (pH = 7.4): 0.19492562
• Log P: 0.19492587
• Molar Refractivity: 50.5349 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: Powder