(3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl]ethylidene}oxolan-2-one

• ChemBase ID: 304898
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1CC([C@H]2[C@](C1)([C@H]([C@@]1(CC2)CO1)C/C=C/1\CCOC1=O)C)(C)C
• Canonical SMILES: O=C1OCC/C/1=C\C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2
• InChI: InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1
• InChIKey: MBPTXJNHCBXMBP-SDIIOJARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl]ethylidene}oxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl]ethylidene}oxolan-2-one
• Synonyms: 8,17-Epoxy-12-labden-16,15-olide; Galanolactone

Database IDs

• CAS Number: 115753-79-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2401323
• LogD (pH = 7.4): 4.2401323
• Log P: 4.2401323
• Molar Refractivity: 90.371 cm^3
• Polarizability: 35.864185 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder