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

• ChemBase ID: 227338
• Molecular Formular: C27H22O9
• Molecular Mass: 490.45818
• Monoisotopic Mass: 490.12638228
• SMILES: c12c(c3C(c4cc(c(c(c4)OC)O)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C27H22O9/c1-32-15-6-4-13(5-7-15)17-12-35-27-23-16(14-8-20(33-2)26(31)21(9-14)34-3)10-22(29)36-19(23)11-18(28)24(27)25(17)30/h4-9,11-12,16,28,31H,10H2,1-3H3
• InChIKey: UNCCDSZDFVRSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283248
• PubChem CID: 71754466

CALCULATED PROPERTIES

• Acid pKa: 8.033848
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.2399125
• LogD (pH = 7.4): 4.1503577
• Log P: 4.2411704
• Molar Refractivity: 128.1325 cm^3
• Polarizability: 49.22582 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds