6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 201019
• Molecular Formular: C27H22O5
• Molecular Mass: 426.46058
• Monoisotopic Mass: 426.1467238
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)/C=C/c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(OC(=O)/C=C/c2ccccc2)c2c(c(=O)c1)c(oc2C)C
• InChI: InChI=1S/C27H22O5/c1-17-26-23(28)15-21(20-10-12-22(30-3)13-11-20)16-24(27(26)18(2)31-17)32-25(29)14-9-19-7-5-4-6-8-19/h4-16H,1-3H3/b14-9+
• InChIKey: PLUQASJCMFNBDS-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 6-(4-methoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164256929
• PubChem CID: 1758820

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 15.479828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.091935
• LogD (pH = 7.4): 5.091935
• Log P: 5.091935
• Molar Refractivity: 126.2506 cm^3
• Polarizability: 46.738495 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds