2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl acetate

• ChemBase ID: 203378
• Molecular Formular: C20H12O6
• Molecular Mass: 348.30568
• Monoisotopic Mass: 348.0633881
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C20H12O6/c1-11(21)24-13-6-7-14-15(10-19(22)25-18(14)9-13)16-8-12-4-2-3-5-17(12)26-20(16)23/h2-10H,1H3
• InChIKey: HLGFGSYHLHWESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl acetate
• IUPAC Traditional name: 2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164259288
• PubChem CID: 1766226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.516062
• LogD (pH = 7.4): 2.516062
• Log P: 2.516062
• Molar Refractivity: 91.8645 cm^3
• Polarizability: 35.112907 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