(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

• ChemBase ID: 305865
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: [C@H]1(C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC[C@](C)(C=C)O)C)C)C)O
• Canonical SMILES: C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1C[C@H](O)C=C2C)C)(O)C
• InChI: InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
• InChIKey: YBIQUOCNAHKKPT-QIXFSGBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
• IUPAC Traditional name: (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
• Synonyms: 2β-Hydroxykolavelool

Database IDs

• CAS Number: 221466-42-8

CALCULATED PROPERTIES

• Acid pKa: 17.860903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0156746
• LogD (pH = 7.4): 4.015675
• Log P: 4.015675
• Molar Refractivity: 93.6663 cm^3
• Polarizability: 36.882977 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder