(1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol

• ChemBase ID: 304949
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: C1C[C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)(C[C@](CC1)(C=C)C)O)C)(CO)C
• Canonical SMILES: C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO
• InChI: InChI=1S/C20H34O2/c1-5-17(2)11-7-16-19(4)10-6-9-18(3,14-21)15(19)8-12-20(16,22)13-17/h5,15-16,21-22H,1,6-14H2,2-4H3/t15-,16+,17-,18-,19-,20+/m0/s1
• InChIKey: RIQATFSOVFFVRX-DWIKVQACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol
• IUPAC Traditional name: (1R,4aS,4bR,7S,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-decahydrophenanthren-8a-ol
• Synonyms: 15-Isopimarene-8,18-diol

Database IDs

• CAS Number: 73002-86-5

CALCULATED PROPERTIES

• Acid pKa: 18.59235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7630458
• LogD (pH = 7.4): 3.7630467
• Log P: 3.7630467
• Molar Refractivity: 91.1474 cm^3
• Polarizability: 36.38534 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil