(1R,2R,8aS)-1-{6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase ID: 125783
• Molecular Formular: C30H52O
• Molecular Mass: 428.73328
• Monoisotopic Mass: 428.40181628
• SMILES: C/C(=C\CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]1C(=C)CCCC1(C)C
• Canonical SMILES: C/C(=C\CC[C@H]1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C)/CC[C@@H]1C(=C)CCCC1(C)C
• InChI: InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/t24-,25?,26-,29+,30-/m1/s1
• InChIKey: BIADSXOKHZFLSN-JHBPAAGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8aS)-1-{6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC Traditional name: (1R,2R,8aS)-1-{6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol
• Synonyms: Ambrein; Ambrein

Database IDs

• CAS Number: 473-03-0
• PubChem SID: 162220130
• PubChem CID: 11826112
• Chemspider ID: 10000763
• Wikipedia Title: Ambrein

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.489664
• LogD (pH = 7.4): 8.489665
• Log P: 8.489665
• Molar Refractivity: 135.8859 cm^3
• Polarizability: 54.024673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false