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

• ChemBase ID: 228051
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c(=O)c(coc1c1c(OC(=O)CC1CC(C)C)cc2O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(C)C)CC(=O)O1
• InChI: InChI=1S/C23H22O6/c1-12(2)8-14-9-19(25)29-18-10-17(24)21-22(26)16(11-28-23(21)20(14)18)13-4-6-15(27-3)7-5-13/h4-7,10-12,14,24H,8-9H2,1-3H3
• InChIKey: WBCQLYOJYJQDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283961
• PubChem CID: 71755169

CALCULATED PROPERTIES

• Acid pKa: 8.060766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9012485
• LogD (pH = 7.4): 4.817433
• Log P: 4.902431
• Molar Refractivity: 106.8808 cm^3
• Polarizability: 41.308033 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds