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

• ChemBase ID: 133834
• Molecular Formular: C15H22O9S
• Molecular Mass: 378.39478
• Monoisotopic Mass: 378.09845328
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15+/m1/s1
• InChIKey: XWFUCHLBRWBKGN-QMIVOQANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
• Synonyms: Methyl 2,3,4,6-tetra-O-acetyl-β-D-thioglucopyranoside

Database IDs

• CAS Number: 13350-45-3
• MDL Number: MFCD00080807
• PubChem SID: 24897228; 162228111
• PubChem CID: 11164827

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18608014
• LogD (pH = 7.4): 0.18608014
• Log P: 0.18608014
• Molar Refractivity: 83.4008 cm^3
• Polarizability: 34.73691 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C