3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-methoxy-2,5-dihydrofuran-2-one

• ChemBase ID: 304678
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1=CC(OC1=O)OC)C)(C)C
• Canonical SMILES: COC1OC(=O)C(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C21H30O3/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/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18?,21+/m0/s1
• InChIKey: BQAWJLFWEBGZIH-MZBNRDNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-5-methoxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-methoxy-5H-furan-2-one
• Synonyms: 15-Methoxychinensine A

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 15.661554
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.165788
• LogD (pH = 7.4): 5.165788
• Log P: 5.165788
• Molar Refractivity: 97.1765 cm^3
• Polarizability: 37.955635 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5