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

• ChemBase ID: 178206
• Molecular Formular: C16H20Cl3NO10
• Molecular Mass: 492.6897
• Monoisotopic Mass: 491.01527889
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=N)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H20Cl3NO10/c1-6(21)25-5-10-11(26-7(2)22)12(27-8(3)23)13(28-9(4)24)14(29-10)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3/t10-,11+,12+,13-,14-/m1/s1
• InChIKey: IBUZGVQIKARDAF-MBJXGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxan-2-yl]methyl acetate
• Synonyms: α-D-Galactopyranose, 2,3,4,6-Tetraacetate 1-(2,2,2-Trichloroethanimidate); 2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl Trichloroacetimidate

Database IDs

• CAS Number: 86520-63-0
• PubChem SID: 164234116
• PubChem CID: 11092215

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0007217
• LogD (pH = 7.4): 1.0050161
• Log P: 1.0050712
• Molar Refractivity: 109.9364 cm^3
• Polarizability: 40.858177 Å^3
• Polar Surface Area: 147.51 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 119-120°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere