8-methoxy-6-{3-methoxy-4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl}-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 216701
• Molecular Formular: C28H26O7
• Molecular Mass: 474.50184
• Monoisotopic Mass: 474.16785317
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OCC(=O)c2ccc(cc2)OC)cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc(cc1OC)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C28H26O7/c1-16-27-22(29)12-20(14-26(33-5)28(27)17(2)35-16)19-8-11-24(25(13-19)32-4)34-15-23(30)18-6-9-21(31-3)10-7-18/h6-14H,15H2,1-5H3
• InChIKey: YQHJEKKHNVOIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272611
• PubChem CID: 16406938

CALCULATED PROPERTIES

• Acid pKa: 15.411913
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.618051
• LogD (pH = 7.4): 3.618051
• Log P: 3.618051
• Molar Refractivity: 134.2622 cm^3
• Polarizability: 50.09167 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds