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

• ChemBase ID: 226823
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: c12c(c3c(OC(=O)CC3c3cc(OC)ccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc(c1)OC
• InChI: InChI=1S/C26H20O7/c1-30-16-8-6-14(7-9-16)19-13-32-26-23-18(15-4-3-5-17(10-15)31-2)11-22(28)33-21(23)12-20(27)24(26)25(19)29/h3-10,12-13,18,27H,11H2,1-2H3
• InChIKey: SEMOJFXFPCQXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282733
• PubChem CID: 71753973

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.701213
• LogD (pH = 7.4): 4.6166234
• Log P: 4.7024074
• Molar Refractivity: 119.6884 cm^3
• Polarizability: 46.05371 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds