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

• ChemBase ID: 227970
• Molecular Formular: C26H18O8
• Molecular Mass: 458.41632
• Monoisotopic Mass: 458.10016754
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(C(=O)O)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C26H18O8/c1-32-16-8-6-14(7-9-16)18-12-33-25-22-17(13-2-4-15(5-3-13)26(30)31)10-21(28)34-20(22)11-19(27)23(25)24(18)29/h2-9,11-12,17,27H,10H2,1H3,(H,30,31)
• InChIKey: BBJUXOAWVZKJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283880
• PubChem CID: 71755089

CALCULATED PROPERTIES

• Acid pKa: 4.0665264
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.0707843
• LogD (pH = 7.4): 1.3122267
• Log P: 4.5176616
• Molar Refractivity: 120.4814 cm^3
• Polarizability: 45.896473 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds