7-[(ethoxycarbonyl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl ethyl carbonate

• ChemBase ID: 200957
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c12c(=O)cc(oc1cc(cc2OC(=O)OCC)OC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)Oc1cc(OC(=O)OCC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C21H18O8/c1-3-25-20(23)27-14-10-17-19(18(11-14)29-21(24)26-4-2)15(22)12-16(28-17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
• InChIKey: DGSVCZPYLOTLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(ethoxycarbonyl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl ethyl carbonate
• IUPAC Traditional name: 7-[(ethoxycarbonyl)oxy]-4-oxo-2-phenylchromen-5-yl ethyl carbonate

Database IDs

• PubChem SID: 164256867
• PubChem CID: 1523015

CALCULATED PROPERTIES

• Acid pKa: 14.950419
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.134105
• LogD (pH = 7.4): 4.134105
• Log P: 4.134105
• Molar Refractivity: 101.9804 cm^3
• Polarizability: 39.267487 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds