7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 205565
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(cc2)O)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C20H14O6/c1-10-15(21)7-6-12-13(9-17(22)25-18(10)12)14-8-11-4-3-5-16(24-2)19(11)26-20(14)23/h3-9,21H,1-2H3
• InChIKey: HRLXYIVGGYRBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164261475
• PubChem CID: 5575913

CALCULATED PROPERTIES

• Acid pKa: 8.06208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9598043
• LogD (pH = 7.4): 2.8760042
• Log P: 2.960986
• Molar Refractivity: 94.2174 cm^3
• Polarizability: 35.575077 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds