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

• ChemBase ID: 227852
• Molecular Formular: C28H20O7
• Molecular Mass: 468.4542
• Monoisotopic Mass: 468.12090298
• SMILES: c12c(c3C(C4=Cc5c(OC4)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C28H20O7/c1-32-18-8-6-15(7-9-18)20-14-34-28-25-19(17-10-16-4-2-3-5-22(16)33-13-17)11-24(30)35-23(25)12-21(29)26(28)27(20)31/h2-10,12,14,19,29H,11,13H2,1H3
• InChIKey: SMEQCSGJQPVTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283762
• PubChem CID: 71754971

CALCULATED PROPERTIES

• Acid pKa: 8.056557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.792296
• LogD (pH = 7.4): 4.7077427
• Log P: 4.79349
• Molar Refractivity: 127.8024 cm^3
• Polarizability: 48.83673 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds