5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxo-4H-chromen-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 228053
• Molecular Formular: C29H20O8
• Molecular Mass: 496.4643
• Monoisotopic Mass: 496.1158176
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)ccc(c5)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C29H20O8/c1-14-3-8-22-18(9-14)27(32)20(13-35-22)17-10-24(31)37-23-11-21(30)26-28(33)19(12-36-29(26)25(17)23)15-4-6-16(34-2)7-5-15/h3-9,11-13,17,30H,10H2,1-2H3
• InChIKey: DSZYJMVYZVMKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxo-4H-chromen-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxochromen-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283963
• PubChem CID: 71755171

CALCULATED PROPERTIES

• Acid pKa: 8.05619
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.950669
• LogD (pH = 7.4): 4.8660507
• Log P: 4.951864
• Molar Refractivity: 132.8124 cm^3
• Polarizability: 50.600544 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds