8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 205759
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(OC(C(=O)C)C)cc2)C)oc(=O)c1
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C23H18O6/c1-12-19(27-14(3)13(2)24)9-8-16-17(11-21(25)29-22(12)16)18-10-15-6-4-5-7-20(15)28-23(18)26/h4-11,14H,1-3H3
• InChIKey: PNFSLZSIGLSCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-7-[(3-oxobutan-2-yl)oxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164261669
• PubChem CID: 3566296

CALCULATED PROPERTIES

• Acid pKa: 18.15551
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6409242
• LogD (pH = 7.4): 3.6409242
• Log P: 3.6409242
• Molar Refractivity: 106.3661 cm^3
• Polarizability: 40.553577 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds