8-methoxy-6-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 186579
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C21H20O4/c1-13-20-17(22)11-15(12-19(24-4)21(20)14(2)25-13)9-10-16-7-5-6-8-18(16)23-3/h5-12H,1-4H3/b10-9+
• InChIKey: JGLPCKRDWKIKQK-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-methoxy-6-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164242489
• PubChem CID: 933080

CALCULATED PROPERTIES

• Acid pKa: 15.533829
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1723535
• LogD (pH = 7.4): 3.1723535
• Log P: 3.1723535
• Molar Refractivity: 101.7527 cm^3
• Polarizability: 37.003876 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds