7-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 210248
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)c(=O)oc2c(c1C)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H14O6/c1-10-13-5-3-11(21)7-16(13)26-20(23)19(10)15-9-18(22)25-17-8-12(24-2)4-6-14(15)17/h3-9,21H,1-2H3
• InChIKey: GPJQTJAXFJIGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(7-methoxy-2-oxochromen-4-yl)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164266158
• PubChem CID: 5579502

CALCULATED PROPERTIES

• Acid pKa: 7.7377596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7444704
• LogD (pH = 7.4): 2.5840347
• Log P: 2.7469592
• Molar Refractivity: 93.4582 cm^3
• Polarizability: 35.6449 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds