methyl 4-{5,10-dimethyl-4,8-dioxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl}benzoate

• ChemBase ID: 221187
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C
• InChI: InChI=1S/C22H18O6/c1-11-8-17-20(12(2)9-18(24)27-17)21-19(11)15(23)10-16(28-21)13-4-6-14(7-5-13)22(25)26-3/h4-9,16H,10H2,1-3H3
• InChIKey: HVWXPTMRELPHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5,10-dimethyl-4,8-dioxo-2H,3H,4H,8H-pyrano[2,3-f]chromen-2-yl}benzoate
• IUPAC Traditional name: methyl 4-{5,10-dimethyl-4,8-dioxo-2H,3H-pyrano[2,3-f]chromen-2-yl}benzoate

Database IDs

• PubChem SID: 164277097
• PubChem CID: 42648741

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.2031355
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.722211
• LogD (pH = 7.4): 3.7222106
• Log P: 3.722211
• Molar Refractivity: 102.1862 cm^3
• Polarizability: 38.8622 Å^3
• Polar Surface Area: 78.9 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds