methyl 5-methyl-4-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 187505
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCc1cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C24H20O6/c1-14-20(28-13-17-11-21(24(26)27-3)29-15(17)2)10-9-18-19(12-22(25)30-23(14)18)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
• InChIKey: KDDIHOMPODQUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-{[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164243415
• PubChem CID: 1321046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.560066
• LogD (pH = 7.4): 4.560066
• Log P: 4.560066
• Molar Refractivity: 120.7842 cm^3
• Polarizability: 42.226536 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds