8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 216430
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(OCC(=O)c2oc(cc2)C)cc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)OCC(=O)c1ccc(o1)C
• InChI: InChI=1S/C25H22O6/c1-14-5-10-22(30-14)21(27)13-29-19-8-6-17(7-9-19)18-11-20(26)24-15(2)31-16(3)25(24)23(12-18)28-4/h5-12H,13H2,1-4H3
• InChIKey: QMIXNUCXXYUHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}cyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164272340
• PubChem CID: 8016100

CALCULATED PROPERTIES

• Acid pKa: 15.052339
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1932015
• LogD (pH = 7.4): 3.1932015
• Log P: 3.1932015
• Molar Refractivity: 118.8764 cm^3
• Polarizability: 43.69789 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds