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

• ChemBase ID: 227629
• Molecular Formular: C24H18O7
• Molecular Mass: 418.39552
• Monoisotopic Mass: 418.10525292
• SMILES: c12c(c3C(c4oc(cc4)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(o1)C
• InChI: InChI=1S/C24H18O7/c1-12-3-8-18(30-12)15-9-20(26)31-19-10-17(25)22-23(27)16(11-29-24(22)21(15)19)13-4-6-14(28-2)7-5-13/h3-8,10-11,15,25H,9H2,1-2H3
• InChIKey: MZWXYPTZWUBPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283539
• PubChem CID: 71754752

CALCULATED PROPERTIES

• Acid pKa: 8.054651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0407333
• LogD (pH = 7.4): 3.9558444
• Log P: 4.0419326
• Molar Refractivity: 110.8428 cm^3
• Polarizability: 42.193142 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds