methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 181818
• Molecular Formular: C24H23NO9
• Molecular Mass: 469.44072
• Monoisotopic Mass: 469.13728132
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H23NO9/c1-24(2,3)34-23(29)25-12-20(26)33-16-9-10-17-18(11-16)31-13-19(21(17)27)32-15-7-5-14(6-8-15)22(28)30-4/h5-11,13H,12H2,1-4H3,(H,25,29)
• InChIKey: ZTFRSFPTZJKRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: methyl 4-{[7-({2-[(tert-butoxycarbonyl)amino]acetyl}oxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164237728
• PubChem CID: 2317862

CALCULATED PROPERTIES

• Acid pKa: 12.640325
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.405214
• LogD (pH = 7.4): 3.405212
• Log P: 3.4052143
• Molar Refractivity: 118.9058 cm^3
• Polarizability: 45.94933 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds