10-(3,4-dihydroxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227470
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: c12c(c3C(c4cc(c(cc4)O)O)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(c(c1)O)O
• InChI: InChI=1S/C25H18O8/c1-31-14-5-2-12(3-6-14)16-11-32-25-22-15(13-4-7-17(26)18(27)8-13)9-21(29)33-20(22)10-19(28)23(25)24(16)30/h2-8,10-11,15,26-28H,9H2,1H3
• InChIKey: LREVLNVNFHRZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dihydroxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 10-(3,4-dihydroxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283380
• PubChem CID: 71754601

CALCULATED PROPERTIES

• Acid pKa: 8.030541
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.25168
• LogD (pH = 7.4): 4.1613746
• Log P: 4.252948
• Molar Refractivity: 117.187 cm^3
• Polarizability: 44.780586 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds