4-[7-(benzyloxy)-2-oxo-2H-chromen-3-yl]-7,8-dimethoxy-2H-chromen-2-one

• ChemBase ID: 211852
• Molecular Formular: C27H20O7
• Molecular Mass: 456.4435
• Monoisotopic Mass: 456.12090298
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2ccccc2)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1ccccc1
• InChI: InChI=1S/C27H20O7/c1-30-22-11-10-19-20(14-24(28)34-25(19)26(22)31-2)21-12-17-8-9-18(13-23(17)33-27(21)29)32-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
• InChIKey: LKKCNIJMAYZEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(benzyloxy)-2-oxo-2H-chromen-3-yl]-7,8-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-[7-(benzyloxy)-2-oxochromen-3-yl]-7,8-dimethoxychromen-2-one

Database IDs

• PubChem SID: 164267762
• PubChem CID: 4839257

CALCULATED PROPERTIES

• Molar Refractivity: 124.7343 cm^3
• Polarizability: 47.81278 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.16026
• LogD (pH = 7.4): 4.16026
• Log P: 4.16026

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds