ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate

• ChemBase ID: 182268
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO9/c1-5-29-21(27)17-9-8-16(32-17)15-12-30-18-10-13(6-7-14(18)20(15)26)31-19(25)11-24-22(28)33-23(2,3)4/h6-10,12H,5,11H2,1-4H3,(H,24,28)
• InChIKey: IXYDGCZKFCEELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{7-[(2-{[(tert-butoxy)carbonyl]amino}acetyl)oxy]-4-oxo-4H-chromen-3-yl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[7-({2-[(tert-butoxycarbonyl)amino]acetyl}oxy)-4-oxochromen-3-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164238178
• PubChem CID: 1803521

CALCULATED PROPERTIES

• Acid pKa: 12.590004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8533294
• LogD (pH = 7.4): 2.853327
• Log P: 2.8533297
• Molar Refractivity: 114.1476 cm^3
• Polarizability: 44.102333 Å^3
• Polar Surface Area: 130.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds