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

• ChemBase ID: 228089
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c12c(c3c(OC(=O)CC3c3cc(O)ccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc(c1)O
• InChI: InChI=1S/C25H18O7/c1-30-16-7-5-13(6-8-16)18-12-31-25-22-17(14-3-2-4-15(26)9-14)10-21(28)32-20(22)11-19(27)23(25)24(18)29/h2-9,11-12,17,26-27H,10H2,1H3
• InChIKey: AUTYPNIJXCTDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283999
• PubChem CID: 71755206

CALCULATED PROPERTIES

• Acid pKa: 8.038684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.555269
• LogD (pH = 7.4): 4.4667926
• Log P: 4.5565133
• Molar Refractivity: 115.2061 cm^3
• Polarizability: 44.14659 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds