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

• ChemBase ID: 131288
• Molecular Formular: C15H22O9S
• Molecular Mass: 378.39478
• Monoisotopic Mass: 378.09845328
• SMILES: CC(=O)OCC1C(C(C(C(O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CSC1OC(COC(=O)C)C(C(C1OC(=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
• InChIKey: XWFUCHLBRWBKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64550-71-6
• MDL Number: MFCD00080808
• PubChem SID: 162225566; 24897238
• PubChem CID: 4601087

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