propan-2-yl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 198085
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C18H20O7/c1-10(2)24-17(20)9-23-12-5-6-13-11(3)14(8-16(19)22-4)18(21)25-15(13)7-12/h5-7,10H,8-9H2,1-4H3
• InChIKey: BJTZWHLMFMXSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164253995
• PubChem CID: 907657

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9881147
• LogD (pH = 7.4): 1.9881147
• Log P: 1.9881147
• Molar Refractivity: 87.7075 cm^3
• Polarizability: 34.557297 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