(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol

• ChemBase ID: 305196
• Molecular Formular: C19H28O
• Molecular Mass: 272.42502
• Monoisotopic Mass: 272.21401552
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)C)C)(C)O
• Canonical SMILES: CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)O)C
• InChI: InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
• InChIKey: SOJWLJKPIIODOH-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
• IUPAC Traditional name: (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
• Synonyms: 18-Norabieta-8,11,13-trien-4-ol

Database IDs

• CAS Number: 22478-65-5

CALCULATED PROPERTIES

• Acid pKa: 14.761977
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9418178
• LogD (pH = 7.4): 4.9418178
• Log P: 4.9418178
• Molar Refractivity: 84.9338 cm^3
• Polarizability: 33.23076 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil