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

• ChemBase ID: 227809
• Molecular Formular: C30H20O9
• Molecular Mass: 524.4744
• Monoisotopic Mass: 524.11073222
• SMILES: c12c(c3C(c4oc(cc4)c4cc(C(=O)O)ccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H20O9/c1-36-18-7-5-15(6-8-18)20-14-37-29-26-19(12-25(32)39-24(26)13-21(31)27(29)28(20)33)23-10-9-22(38-23)16-3-2-4-17(11-16)30(34)35/h2-11,13-14,19,31H,12H2,1H3,(H,34,35)
• InChIKey: ZPVBVOSXXWFUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283719
• PubChem CID: 71754928

CALCULATED PROPERTIES

• Acid pKa: 3.9463124
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.5049245
• LogD (pH = 7.4): 1.7920612
• Log P: 5.0671806
• Molar Refractivity: 137.963 cm^3
• Polarizability: 53.68534 Å^3
• Polar Surface Area: 132.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds