(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-methoxyoxolan-2-one

• ChemBase ID: 304784
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C/1\CC(OC1=O)OC)C)(C)C
• Canonical SMILES: COC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1
• InChI: InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17-,18?,21+/m0/s1
• InChIKey: AXVHMYNDGVQIQD-CDRZHGAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-5-methoxyoxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-5-methoxyoxolan-2-one
• Synonyms: Coronarin D methyl ether

Database IDs

• CAS Number: 157528-81-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.143101
• LogD (pH = 7.4): 5.143101
• Log P: 5.143101
• Molar Refractivity: 96.3243 cm^3
• Polarizability: 38.19537 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil