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

• ChemBase ID: 182886
• Molecular Formular: C27H20O8
• Molecular Mass: 472.4429
• Monoisotopic Mass: 472.1158176
• SMILES: c1([C@@H](c2c(c3c(oc2=O)cccc3)O)c2c(ccc(c2)OC)OC)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: COc1ccc(cc1[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2)OC
• InChI: InChI=1S/C27H20O8/c1-32-14-11-12-18(33-2)17(13-14)21(22-24(28)15-7-3-5-9-19(15)34-26(22)30)23-25(29)16-8-4-6-10-20(16)35-27(23)31/h3-13,21,28-29H,1-2H3
• InChIKey: VVDLKTZWAKVEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238796
• PubChem CID: 54685612

CALCULATED PROPERTIES

• Acid pKa: 5.5871997
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7606974
• LogD (pH = 7.4): 0.16758612
• Log P: 3.0479124
• Molar Refractivity: 126.7628 cm^3
• Polarizability: 48.3829 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds