10-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227364
• Molecular Formular: C26H18O8
• Molecular Mass: 458.41632
• Monoisotopic Mass: 458.10016754
• SMILES: c12c(c3C(c4cc5c(OCO5)cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18O8/c1-30-15-5-2-13(3-6-15)17-11-31-26-23-16(14-4-7-19-20(8-14)33-12-32-19)9-22(28)34-21(23)10-18(27)24(26)25(17)29/h2-8,10-11,16,27H,9,12H2,1H3
• InChIKey: DPYJBWBTJBJQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 10-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283274
• PubChem CID: 71754494

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.4821177
• LogD (pH = 7.4): 4.397528
• Log P: 4.483312
• Molar Refractivity: 118.9921 cm^3
• Polarizability: 46.03242 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds