ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxopentanoate

• ChemBase ID: 220330
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(C(=O)OCC)CC(=O)C
• Canonical SMILES: CCOC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)C
• InChI: InChI=1S/C18H20O7/c1-5-24-18(21)13(8-10(2)19)12-9-15(20)25-16-11(12)6-7-14(22-3)17(16)23-4/h6-7,9,13H,5,8H2,1-4H3
• InChIKey: WHECPYHEKYGUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxopentanoate
• IUPAC Traditional name: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxopentanoate

Database IDs

• PubChem SID: 164276240
• PubChem CID: 17572153

CALCULATED PROPERTIES

• Acid pKa: 16.89693
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3913794
• LogD (pH = 7.4): 1.3913794
• Log P: 1.3913794
• Molar Refractivity: 88.9331 cm^3
• Polarizability: 34.54548 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds