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

• ChemBase ID: 227525
• Molecular Formular: C23H16O7
• Molecular Mass: 404.36894
• Monoisotopic Mass: 404.08960285
• SMILES: c12c(c3c(OC(=O)CC3c3occc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccco1
• InChI: InChI=1S/C23H16O7/c1-27-13-6-4-12(5-7-13)15-11-29-23-20-14(17-3-2-8-28-17)9-19(25)30-18(20)10-16(24)21(23)22(15)26/h2-8,10-11,14,24H,9H2,1H3
• InChIKey: AZNSTOXYKIDNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283435
• PubChem CID: 71754654

CALCULATED PROPERTIES

• Acid pKa: 8.054651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8411722
• LogD (pH = 7.4): 3.756283
• Log P: 3.8423715
• Molar Refractivity: 105.6931 cm^3
• Polarizability: 40.433216 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