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

• ChemBase ID: 228169
• Molecular Formular: C28H22O10
• Molecular Mass: 518.46828
• Monoisotopic Mass: 518.1212969
• SMILES: c12c(c3C(c4cc(c(OCC(=O)O)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H22O10/c1-34-16-6-3-14(4-7-16)18-12-37-28-25-17(10-24(32)38-22(25)11-19(29)26(28)27(18)33)15-5-8-20(21(9-15)35-2)36-13-23(30)31/h3-9,11-12,17,29H,10,13H2,1-2H3,(H,30,31)
• InChIKey: NADACZVNVSKPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284079
• PubChem CID: 71755285

CALCULATED PROPERTIES

• Acid pKa: 3.1007335
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.6515776
• LogD (pH = 7.4): 0.4755968
• Log P: 4.0227194
• Molar Refractivity: 132.2362 cm^3
• Polarizability: 51.01277 Å^3
• Polar Surface Area: 137.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds