methyl 3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxane-2-carboxylate

• ChemBase ID: 133925
• Molecular Formular: C14H20O9S
• Molecular Mass: 364.3682
• Monoisotopic Mass: 364.08280322
• SMILES: CC(=O)OC1C(C(OC(C1OC(=O)C)SC)C(=O)OC)OC(=O)C
• Canonical SMILES: CSC1OC(C(=O)OC)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O9S/c1-6(15)20-9-10(21-7(2)16)12(22-8(3)17)14(24-5)23-11(9)13(18)19-4/h9-12,14H,1-5H3
• InChIKey: HHAWIPPOHLEARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxane-2-carboxylate
• IUPAC Traditional name: methyl 3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxane-2-carboxylate
• Synonyms: Methyl 2,3,4-tri-O-acetyl-β-D-thiogalactopyranosiduronic acid methyl ester

Database IDs

• CAS Number: 129541-34-0
• MDL Number: MFCD00080804
• PubChem SID: 162228202; 24897279
• PubChem CID: 5044561

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21112332
• LogD (pH = 7.4): 0.21112332
• Log P: 0.21112332
• Molar Refractivity: 78.8858 cm^3
• Polarizability: 32.923737 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• 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