(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-octahydro-1H-indene-4,7-diol

• ChemBase ID: 304689
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1C[C@]([C@H]2[C@]([C@@H]1O)(CC[C@@H]2C=C(C)C)C)(C)O
• Canonical SMILES: CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
• InChIKey: FKMCEEHVCIIPLE-ZSAUSMIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-octahydro-1H-indene-4,7-diol
• IUPAC Traditional name: (1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)-hexahydro-1H-indene-4,7-diol
• Synonyms: 7(11)-Oppositene-1,4-diol; Homalomenol A

Database IDs

• CAS Number: 145400-03-9

CALCULATED PROPERTIES

• Acid pKa: 14.417278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.320937
• LogD (pH = 7.4): 2.320937
• Log P: 2.320937
• Molar Refractivity: 70.8725 cm^3
• Polarizability: 27.89809 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil