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

• ChemBase ID: 216390
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(OCC(=O)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H24O6/c1-16-26-23(28)13-20(14-25(31-4)27(26)17(2)33-16)18-5-11-22(12-6-18)32-15-24(29)19-7-9-21(30-3)10-8-19/h5-14H,15H2,1-4H3
• InChIKey: RLBXXEUATAIFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272300
• PubChem CID: 16406746

CALCULATED PROPERTIES

• Acid pKa: 15.546242
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7757223
• LogD (pH = 7.4): 3.7757223
• Log P: 3.7757223
• Molar Refractivity: 127.799 cm^3
• Polarizability: 47.563374 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds