[(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(furan-2-amido)oxan-2-yl]methyl acetate

• ChemBase ID: 188315
• Molecular Formular: C19H23NO11
• Molecular Mass: 441.38602
• Monoisotopic Mass: 441.12711056
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1occc1
• Canonical SMILES: CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H23NO11/c1-9(21)27-8-14-16(28-10(2)22)17(29-11(3)23)15(19(31-14)30-12(4)24)20-18(25)13-6-5-7-26-13/h5-7,14-17,19H,8H2,1-4H3,(H,20,25)/t14-,15-,16-,17-,19?/m1/s1
• InChIKey: RDSVABCHEGNUBB-ROYKXYEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(furan-2-amido)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(furan-2-amido)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164244225
• PubChem CID: 16397046

CALCULATED PROPERTIES

• Acid pKa: 14.0320835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54165167
• LogD (pH = 7.4): -0.5416518
• Log P: -0.54165167
• Molar Refractivity: 96.6921 cm^3
• Polarizability: 39.269302 Å^3
• Polar Surface Area: 156.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds