4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3,4,5-trimethoxyphenyl)methyl]-2H-chromen-2-one

• ChemBase ID: 187780
• Molecular Formular: C28H22O9
• Molecular Mass: 502.46888
• Monoisotopic Mass: 502.12638228
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C(c1c(c2c(oc1=O)cccc2)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3
• InChIKey: FEGBZMSYCBDCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3,4,5-trimethoxyphenyl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(3,4,5-trimethoxyphenyl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164243690
• PubChem CID: 54676700

CALCULATED PROPERTIES

• Acid pKa: 5.550485
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5819178
• LogD (pH = 7.4): -0.06343998
• Log P: 2.8902411
• Molar Refractivity: 133.226 cm^3
• Polarizability: 50.923603 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds