3,4-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 190374
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C)cc2)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C13H12O4/c1-7-8(2)13(15)17-12-6-10(16-9(3)14)4-5-11(7)12/h4-6H,1-3H3
• InChIKey: CXEGEDUUGOIOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246284
• PubChem CID: 854738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0855656
• LogD (pH = 7.4): 2.0855656
• Log P: 2.0855656
• Molar Refractivity: 61.3201 cm^3
• Polarizability: 23.8228 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds