ethyl 3-[7-(acetyloxy)-2-oxo-2H-chromen-3-yl]-3-oxopropanoate

• ChemBase ID: 182116
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cc2ccc(cc2oc1=O)OC(=O)C
• InChI: InChI=1S/C16H14O7/c1-3-21-15(19)8-13(18)12-6-10-4-5-11(22-9(2)17)7-14(10)23-16(12)20/h4-7H,3,8H2,1-2H3
• InChIKey: VIZRBHZDSIBETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(acetyloxy)-2-oxo-2H-chromen-3-yl]-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-[7-(acetyloxy)-2-oxochromen-3-yl]-3-oxopropanoate

Database IDs

• PubChem SID: 164238026
• PubChem CID: 927918

CALCULATED PROPERTIES

• Acid pKa: 10.021373
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7024066
• LogD (pH = 7.4): 1.7013831
• Log P: 1.7024196
• Molar Refractivity: 78.1682 cm^3
• Polarizability: 30.290998 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds