8-methyl-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate

• ChemBase ID: 203174
• Molecular Formular: C25H16O6
• Molecular Mass: 412.39094
• Monoisotopic Mass: 412.09468823
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(c(c(OC(=O)C)cc2)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(=O)cc2c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C25H16O6/c1-13-21(29-14(2)26)10-8-17-18(12-23(27)31-24(13)17)20-11-19-16-6-4-3-5-15(16)7-9-22(19)30-25(20)28/h3-12H,1-2H3
• InChIKey: KXKNCZJVQUJDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate
• IUPAC Traditional name: 8-methyl-2-oxo-4-{3-oxobenzo[f]chromen-2-yl}chromen-7-yl acetate

Database IDs

• PubChem SID: 164259084
• PubChem CID: 1765833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.01896
• LogD (pH = 7.4): 4.01896
• Log P: 4.01896
• Molar Refractivity: 113.3559 cm^3
• Polarizability: 44.350807 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds