(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(furan-3-yl)ethan-1-ol

• ChemBase ID: 304741
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C[C@@H](c1ccoc1)O)C)(C)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1C[C@@H](c1cocc1)O)(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O2/c1-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(21)15-8-11-22-13-15/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3/t16-,17-,18-,20+/m0/s1
• InChIKey: HJODEDKXJPYIBN-CGBFIWBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(furan-3-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanol
• Synonyms: 15,16-Epoxy-12-hydroxylabda- 8(17),13(16),14-triene

Database IDs

• CAS Number: 216011-55-1

CALCULATED PROPERTIES

• Acid pKa: 14.004433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7127433
• LogD (pH = 7.4): 4.712743
• Log P: 4.7127433
• Molar Refractivity: 89.8024 cm^3
• Polarizability: 35.58166 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil