(2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-ol

• ChemBase ID: 304673
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=C)CC2)CC[C@@H]1[C@@]2([C@@H](CCC1=C)C([C@H](CC2)O)(C)C)C)C)(C)C)O
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1CC[C@H]1C(=C)CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1
• InChIKey: GESZMTVZGWZBPW-IHIDZKKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-ol
• IUPAC Traditional name: (2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylidene-hexahydro-2H-naphthalen-2-ol
• Synonyms: α-Onocerin; α-Onocerol

Database IDs

• CAS Number: 511-01-3

CALCULATED PROPERTIES

• Acid pKa: 19.489414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.6353865
• LogD (pH = 7.4): 6.6353865
• Log P: 6.6353865
• Molar Refractivity: 134.1818 cm^3
• Polarizability: 53.86493 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0