[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate

• ChemBase ID: 178204
• Molecular Formular: C18H28N2O12S2
• Molecular Mass: 528.55112
• Monoisotopic Mass: 528.10836635
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)NC(=O)NCCSS(=O)(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](NC(=O)NCCSS(=O)(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H28N2O12S2/c1-9(21)28-8-13-14(29-10(2)22)15(30-11(3)23)16(31-12(4)24)17(32-13)20-18(25)19-6-7-33-34(5,26)27/h13-17H,6-8H2,1-5H3,(H2,19,20,25)/t13-,14+,15+,16-,17-/m1/s1
• InChIKey: GIRQUKGRCHZNEP-DRRXZNNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate
• Synonyms: α-D-Galactopyranosyl Chloride, 2,3,4,6-Tetraacetate; 2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl Chloride

Database IDs

• CAS Number: 14227-87-3
• PubChem SID: 164234114
• PubChem CID: 71752387

CALCULATED PROPERTIES

• Acid pKa: 11.920976
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.0536375
• LogD (pH = 7.4): -2.053649
• Log P: -2.0536375
• Molar Refractivity: 112.8582 cm^3
• Polarizability: 47.07165 Å^3
• Polar Surface Area: 189.7 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid