methyl 2-{[3-(2-methoxy-2-oxoethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}acetate

• ChemBase ID: 184887
• Molecular Formular: C19H16O8
• Molecular Mass: 372.32554
• Monoisotopic Mass: 372.08451747
• SMILES: c12c3c(c(=O)oc1cc(cc2OCC(=O)OC)OCC(=O)OC)cccc3
• Canonical SMILES: COC(=O)COc1cc(OCC(=O)OC)c2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C19H16O8/c1-23-16(20)9-25-11-7-14(26-10-17(21)24-2)18-12-5-3-4-6-13(12)19(22)27-15(18)8-11/h3-8H,9-10H2,1-2H3
• InChIKey: UBBASPITOLVCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2-methoxy-2-oxoethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(2-methoxy-2-oxoethoxy)-6-oxobenzo[c]chromen-1-yl]oxy}acetate

Database IDs

• PubChem SID: 164240797
• PubChem CID: 982149

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8577397
• LogD (pH = 7.4): 1.8577397
• Log P: 1.8577397
• Molar Refractivity: 91.5729 cm^3
• Polarizability: 37.095444 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds