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

• ChemBase ID: 227372
• Molecular Formular: C28H18O8
• Molecular Mass: 482.43772
• Monoisotopic Mass: 482.10016754
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C28H18O8/c1-33-15-8-6-14(7-9-15)18-12-35-28-24-17(19-13-34-21-5-3-2-4-16(21)26(19)31)10-23(30)36-22(24)11-20(29)25(28)27(18)32/h2-9,11-13,17,29H,10H2,1H3
• InChIKey: GCKWCFLASNUINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283282
• PubChem CID: 71754502

CALCULATED PROPERTIES

• Acid pKa: 8.05619
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.4372473
• LogD (pH = 7.4): 4.3526297
• Log P: 4.438442
• Molar Refractivity: 127.7712 cm^3
• Polarizability: 48.84067 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds