(1R,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

• ChemBase ID: 304461
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1C[C@H](C[C@@H]([C@]1(C)O)O)C(=C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
• InChIKey: WKZWTZTZWGWEGE-KXUCPTDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• IUPAC Traditional name: (1R,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• Synonyms: p-Menth-8-ene-1,2-diol

Database IDs

• CAS Number: 57457-97-3

CALCULATED PROPERTIES

• Acid pKa: 13.726477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1573275
• LogD (pH = 7.4): 1.1573274
• Log P: 1.1573275
• Molar Refractivity: 48.7509 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil