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

• ChemBase ID: 227040
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)OC)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H20O7/c1-30-16-7-3-14(4-8-16)18-11-22(28)33-21-12-20(27)24-25(29)19(13-32-26(24)23(18)21)15-5-9-17(31-2)10-6-15/h3-10,12-13,18,27H,11H2,1-2H3
• InChIKey: FQGFKWJTQCGTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282950
• PubChem CID: 71754181

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.701213
• LogD (pH = 7.4): 4.616624
• Log P: 4.7024074
• Molar Refractivity: 119.6884 cm^3
• Polarizability: 46.053684 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