3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 197221
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C18H16O6/c1-9-16(10-4-5-13(22-2)14(6-10)23-3)18(21)17-12(20)7-11(19)8-15(17)24-9/h4-8,19-20H,1-3H3
• InChIKey: OKMZAQXBYWZWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164253131
• PubChem CID: 5309168

CALCULATED PROPERTIES

• Acid pKa: 6.5994263
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2341738
• LogD (pH = 7.4): 2.4172232
• Log P: 3.2671678
• Molar Refractivity: 88.4475 cm^3
• Polarizability: 33.38668 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds