3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl ethyl carbonate

• ChemBase ID: 196127
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)OCC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18O7/c1-4-25-20(22)27-13-6-7-14-17(10-13)26-11-15(19(14)21)12-5-8-16(23-2)18(9-12)24-3/h5-11H,4H2,1-3H3
• InChIKey: JPKSEKDDGLHWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl ethyl carbonate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl ethyl carbonate

Database IDs

• PubChem SID: 164252037
• PubChem CID: 1522967

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6055858
• LogD (pH = 7.4): 3.6055858
• Log P: 3.6055858
• Molar Refractivity: 96.1712 cm^3
• Polarizability: 37.30936 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds