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

• ChemBase ID: 289680
• Molecular Formular: C16H23NO10
• Molecular Mass: 389.35452
• Monoisotopic Mass: 389.13219594
• SMILES: O=C(N[C@H]1[C@H](OC(=O)C)O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14+,15-,16-/m1/s1
• InChIKey: OVPIZHVSWNOZMN-IBEHDNSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• Synonyms: (2S,3R,4R,5R,6R)-3-Acetamido-6-(acetoxymethyl)tetrahydro-2H-pyran-2,4,5-triyl triacetate

Database IDs

• CAS Number: 3006-60-8
• MDL Number: MFCD00214297
• PubChem SID: 180675211
• PubChem CID: 6547253

CALCULATED PROPERTIES

• Acid pKa: 12.145199
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4560729
• LogD (pH = 7.4): -1.4560797
• Log P: -1.4560728
• Molar Refractivity: 83.6307 cm^3
• Polarizability: 34.8191 Å^3
• Polar Surface Area: 143.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%