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

• ChemBase ID: 226459
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c12c(c3c(OC(=O)CC3c3ccccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccccc1
• InChI: InChI=1S/C25H18O6/c1-29-16-9-7-15(8-10-16)18-13-30-25-22-17(14-5-3-2-4-6-14)11-21(27)31-20(22)12-19(26)23(25)24(18)28/h2-10,12-13,17,26H,11H2,1H3
• InChIKey: ZXRCVBICVMZDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282369
• PubChem CID: 71753624

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.858884
• LogD (pH = 7.4): 4.774295
• Log P: 4.8600783
• Molar Refractivity: 113.2252 cm^3
• Polarizability: 43.524605 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds