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

• ChemBase ID: 87692
• Molecular Formular: C14H22ClNO9
• Molecular Mass: 383.77878
• Monoisotopic Mass: 383.09830897
• SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)N)C(=O)C.Cl
• 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)N.Cl
• InChI: InChI=1S/C14H21NO9.ClH/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19;/h10-14H,5,15H2,1-4H3;1H/t10-,11+,12-,13-,14+;/m1./s1
• InChIKey: BQLUYAHMYOLHBX-ADVYWOLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5S,6R)-3,4,6-tris(acetyloxy)-5-aminooxan-2-yl]methyl acetate hydrochloride
• IUPAC Traditional name: [(2R,3S,4R,5S,6R)-3,4,6-tris(acetyloxy)-5-aminooxan-2-yl]methyl acetate hydrochloride
• Synonyms: 1,3,4,6-Tetra-O-acetyl-beta-D-glucosamine hydrochloride; 1,3,4,6-Tetra-O-acetyl-2-amino-2-deoxy-beta-D-glucopyranose hydrochloride 98%

Database IDs

• CAS Number: 10034-20-5
• MDL Number: MFCD01075204
• PubChem SID: 162074732
• PubChem CID: 67204333

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5694783
• LogD (pH = 7.4): -1.8778528
• Log P: -1.2749194
• Molar Refractivity: 74.1869 cm^3
• Polarizability: 31.383043 Å^3
• Polar Surface Area: 140.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >225°C

Safety Information

• Storage Warning: Harmful/Irritant