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

• ChemBase ID: 306013
• Molecular Formular: C20H34O
• Molecular Mass: 290.48336
• Monoisotopic Mass: 290.26096571
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CC[C@@](C=C)(O)C)C)(C)C
• Canonical SMILES: C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1
• InChIKey: CECREIRZLPLYDM-RAUXBKROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
• IUPAC Traditional name: (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
• Synonyms: 13-Epimanool

Database IDs

• CAS Number: 1438-62-6

CALCULATED PROPERTIES

• Acid pKa: 18.32763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3044195
• LogD (pH = 7.4): 5.3044195
• Log P: 5.3044195
• Molar Refractivity: 91.0783 cm^3
• Polarizability: 36.29899 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 98.0