2-(4-methoxyphenyl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 221243
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C
• InChI: InChI=1S/C21H18O5/c1-11-8-17-20(12(2)9-18(23)25-17)21-19(11)15(22)10-16(26-21)13-4-6-14(24-3)7-5-13/h4-9,16H,10H2,1-3H3
• InChIKey: JSOUAGJASAQQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5,10-dimethyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164277153
• PubChem CID: 42648760

CALCULATED PROPERTIES

• Acid pKa: 14.656849
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5610626
• LogD (pH = 7.4): 3.5610626
• Log P: 3.5610626
• Molar Refractivity: 96.6241 cm^3
• Polarizability: 36.942547 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds