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: 127514
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: O=C1OCC/C/1=C/C[C@@H]1[C@@]2([C@H](C(CCC2)(C)C)CC[C@@]21OC2)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/t15-,16+,19-,20+/m0/s1
• InChIKey: MBPTXJNHCBXMBP-ACZWYYKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 3-{2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl]ethylidene}oxolan-2-one
• Synonyms: Galanolactone

Database IDs

• CAS Number: 115753-79-2
• PubChem SID: 162221833
• PubChem CID: 10064490; 11141699
• Chemspider ID: 9316811
• MeSH Name: galanolactone
• Wikipedia Title: Galanolactone

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

• Solubility: Soluble in acetone