ethyl 3-(3,4-dimethoxyphenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193791
• Molecular Formular: C21H20O9S
• Molecular Mass: 448.4431
• Monoisotopic Mass: 448.08280322
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OS(=O)(=O)C)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OS(=O)(=O)C
• InChI: InChI=1S/C21H20O9S/c1-5-28-21(23)20-18(12-6-9-15(26-2)17(10-12)27-3)19(22)14-8-7-13(11-16(14)29-20)30-31(4,24)25/h6-11H,5H2,1-4H3
• InChIKey: LEDKWWMSQIQKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-7-(methanesulfonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-7-(methanesulfonyloxy)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249701
• PubChem CID: 1762255

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4881876
• LogD (pH = 7.4): 2.4881876
• Log P: 2.4881876
• Molar Refractivity: 110.223 cm^3
• Polarizability: 43.402306 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds