4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

• ChemBase ID: 304736
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CC(=O)OC1)C)(C)C
• Canonical SMILES: O=C1OCC(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1
• InChIKey: RUXYUBRFOACSMM-ABSDTBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one
• Synonyms: 8(17),13-Labdadien-15,16-olide

Database IDs

• CAS Number: 83324-51-0

CALCULATED PROPERTIES

• Acid pKa: 7.470906
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0920043
• LogD (pH = 7.4): 4.830019
• Log P: 5.096618
• Molar Refractivity: 90.2037 cm^3
• Polarizability: 35.67235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder