2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propan-2-ol

• ChemBase ID: 305072
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1
• InChIKey: FKCPLBHSZGVMNG-YSIASYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propan-2-ol
• IUPAC Traditional name: 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol
• Synonyms: 8,11,13-Abietatriene-15,18-diol; Daturabietatriene

Database IDs

• CAS Number: 65894-41-9

CALCULATED PROPERTIES

• Acid pKa: 14.508794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9610937
• LogD (pH = 7.4): 3.9610937
• Log P: 3.9610937
• Molar Refractivity: 91.1836 cm^3
• Polarizability: 35.74006 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder