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

• ChemBase ID: 131756
• Molecular Formular: C16H21NO9S
• Molecular Mass: 403.40424
• Monoisotopic Mass: 403.09370226
• SMILES: CC(=O)OCC1C(C(C(C(O1)SCC#N)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: N#CCSC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3
• InChIKey: ZNQCXCWNORCJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-[(cyanomethyl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-[(cyanomethyl)sulfanyl]oxan-2-yl]methyl acetate
• Synonyms: Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-galactopyranoside

Database IDs

• CAS Number: 61145-33-3
• MDL Number: MFCD00057536
• PubChem SID: 24892667; 162226033
• PubChem CID: 3387168

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.58932155
• LogD (pH = 7.4): -0.58932155
• Log P: -0.58932155
• Molar Refractivity: 88.6123 cm^3
• Polarizability: 36.476467 Å^3
• Polar Surface Area: 138.22 Å^2
• Rotatable Bonds: 11
• 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