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

• ChemBase ID: 227597
• Molecular Formular: C34H28O8
• Molecular Mass: 564.58132
• Monoisotopic Mass: 564.17841786
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)OCCc3ccc(cc3)OC)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCOc1ccc(cc1)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C34H28O8/c1-38-23-9-3-20(4-10-23)15-16-40-25-13-7-21(8-14-25)26-17-30(36)42-29-18-28(35)32-33(37)27(19-41-34(32)31(26)29)22-5-11-24(39-2)12-6-22/h3-14,18-19,26,35H,15-17H2,1-2H3
• InChIKey: XUFSMLRMXFILAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283507
• PubChem CID: 71754724

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.556676
• LogD (pH = 7.4): 6.472087
• Log P: 6.5578704
• Molar Refractivity: 155.5192 cm^3
• Polarizability: 59.916843 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds