[(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl]methanol

• ChemBase ID: 305657
• Molecular Formular: C20H32O
• Molecular Mass: 288.46748
• Monoisotopic Mass: 288.24531564
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C(\C)/C=C)C)(CO)C
• Canonical SMILES: C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)/C
• InChI: InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19+,20+/m0/s1
• InChIKey: KDNYVXLYMQKQHH-OCHVYMGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl]methanol
• IUPAC Traditional name: [(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-hexahydro-2H-naphthalen-1-yl]methanol
• Synonyms: trans-Communol; Elliotinol

Database IDs

• CAS Number: 10178-31-1

CALCULATED PROPERTIES

• Acid pKa: 18.592337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8553224
• LogD (pH = 7.4): 4.8553224
• Log P: 4.8553224
• Molar Refractivity: 92.0979 cm^3
• Polarizability: 36.065807 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil