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

• ChemBase ID: 216429
• Molecular Formular: C26H24O7
• Molecular Mass: 448.46456
• Monoisotopic Mass: 448.15220311
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OCC(=O)c2oc(cc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)c1ccc(o1)C)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H24O7/c1-14-6-8-21(32-14)20(28)13-31-22-9-7-17(11-23(22)29-4)18-10-19(27)25-15(2)33-16(3)26(25)24(12-18)30-5/h6-12H,13H2,1-5H3
• InChIKey: MFKIBLHCTAOKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272339
• PubChem CID: 16406769

CALCULATED PROPERTIES

• Acid pKa: 14.9652
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.03553
• LogD (pH = 7.4): 3.03553
• Log P: 3.03553
• Molar Refractivity: 125.3396 cm^3
• Polarizability: 46.23371 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds