(2E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol

• ChemBase ID: 305738
• Molecular Formular: C20H34O
• Molecular Mass: 290.48336
• Monoisotopic Mass: 290.26096571
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC/C(=C/CO)/C)C)C)C
• Canonical SMILES: OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)\C
• InChI: InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1
• InChIKey: PQTMZYKTDFKGKV-UUMJGGROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• IUPAC Traditional name: (2E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• Synonyms: Kolavenol

Database IDs

• CAS Number: 19941-83-4

CALCULATED PROPERTIES

• Acid pKa: 16.33003
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.101377
• LogD (pH = 7.4): 5.101377
• Log P: 5.101377
• Molar Refractivity: 93.1263 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: 96.5