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

• ChemBase ID: 305783
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C1(=O)C=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]1CC(=O)C=C2C)C)\C
• InChI: InChI=1S/C20H32O2/c1-14(8-11-21)6-9-19(4)15(2)7-10-20(5)16(3)12-17(22)13-18(19)20/h8,12,15,18,21H,6-7,9-11,13H2,1-5H3/b14-8+/t15-,18-,19+,20+/m1/s1
• InChIKey: FZJNCAOKSWDFOY-SJRDTMCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7R,8S,8aR)-8-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
• IUPAC Traditional name: (4aR,7R,8S,8aR)-8-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• Synonyms: 2-Oxokolavenol

Database IDs

• CAS Number: 130395-82-3

CALCULATED PROPERTIES

• Acid pKa: 16.329967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.281904
• LogD (pH = 7.4): 4.281904
• Log P: 4.281904
• Molar Refractivity: 93.7444 cm^3
• Polarizability: 36.33324 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil