4-(7-hydroxy-2-oxo-2H-chromen-3-yl)-7,8-dimethoxy-2H-chromen-2-one

• ChemBase ID: 212023
• Molecular Formular: C20H14O7
• Molecular Mass: 366.32096
• Monoisotopic Mass: 366.07395279
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)O)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)cc2c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C20H14O7/c1-24-15-6-5-12-13(9-17(22)27-18(12)19(15)25-2)14-7-10-3-4-11(21)8-16(10)26-20(14)23/h3-9,21H,1-2H3
• InChIKey: QVPQYWPGATUWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-hydroxy-2-oxo-2H-chromen-3-yl)-7,8-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-hydroxy-2-oxochromen-3-yl)-7,8-dimethoxychromen-2-one

Database IDs

• PubChem SID: 164267933
• PubChem CID: 6217408

CALCULATED PROPERTIES

• Acid pKa: 7.7729845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2875977
• LogD (pH = 7.4): 2.1376479
• Log P: 2.2898932
• Molar Refractivity: 95.6394 cm^3
• Polarizability: 36.355194 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds