8-methoxy-3-[2-oxo-7-(2-oxopropoxy)-2H-chromen-4-yl]-2H-chromen-2-one

• ChemBase ID: 206332
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)C)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCC(=O)C
• InChI: InChI=1S/C22H16O7/c1-12(23)11-27-14-6-7-15-16(10-20(24)28-19(15)9-14)17-8-13-4-3-5-18(26-2)21(13)29-22(17)25/h3-10H,11H2,1-2H3
• InChIKey: RFZDHUPROIEYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[2-oxo-7-(2-oxopropoxy)-2H-chromen-4-yl]-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-[2-oxo-7-(2-oxopropoxy)chromen-4-yl]chromen-2-one

Database IDs

• PubChem SID: 164262242
• PubChem CID: 1807468

CALCULATED PROPERTIES

• Acid pKa: 18.275303
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4010675
• LogD (pH = 7.4): 2.4010675
• Log P: 2.4010675
• Molar Refractivity: 103.2942 cm^3
• Polarizability: 39.49298 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds