tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 197373
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H24O7/c1-11-13-7-8-15(25-10-17(22)27-20(3,4)5)12(2)18(13)26-19(23)14(11)9-16(21)24-6/h7-8H,9-10H2,1-6H3
• InChIKey: JVDYQMVLIBIKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: tert-butyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164253283
• PubChem CID: 1750980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7821128
• LogD (pH = 7.4): 2.7821128
• Log P: 2.7821128
• Molar Refractivity: 97.3869 cm^3
• Polarizability: 38.14653 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