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

• ChemBase ID: 227686
• Molecular Formular: C28H24O9
• Molecular Mass: 504.48476
• Monoisotopic Mass: 504.14203235
• SMILES: c12c(c3C(c4c(c(c(cc4)OC)OC)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C28H24O9/c1-32-15-7-5-14(6-8-15)18-13-36-28-23-17(16-9-10-20(33-2)27(35-4)26(16)34-3)11-22(30)37-21(23)12-19(29)24(28)25(18)31/h5-10,12-13,17,29H,11H2,1-4H3
• InChIKey: GGFMXSAIZQIOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283596
• PubChem CID: 71754809

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 8.056279
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.38587
• LogD (pH = 7.4): 4.301268
• Log P: 4.3870645
• Molar Refractivity: 132.6148 cm^3
• Polarizability: 51.12897 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds