methyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 206087
• Molecular Formular: C22H16O8
• Molecular Mass: 408.35764
• Monoisotopic Mass: 408.08451747
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C22H16O8/c1-26-17-5-3-4-12-8-16(22(25)30-21(12)17)15-10-19(23)29-18-9-13(6-7-14(15)18)28-11-20(24)27-2/h3-10H,11H2,1-2H3
• InChIKey: MKNNBJQEJSGPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164261997
• PubChem CID: 1806735

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.217336
• Log P: 2.217336
• Molar Refractivity: 104.5122 cm^3
• Polarizability: 40.21865 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.217336

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds