[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(1-cyano-1-methylethoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 178223
• Molecular Formular: C18H25NO10
• Molecular Mass: 415.3918
• Monoisotopic Mass: 415.14784601
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(C)(C)C#N)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: N#CC(O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C18H25NO10/c1-9(20)24-7-13-14(25-10(2)21)15(26-11(3)22)16(27-12(4)23)17(28-13)29-18(5,6)8-19/h13-17H,7H2,1-6H3/t13-,14-,15+,16-,17+/m1/s1
• InChIKey: LKTQBMQWABNFQQ-UUAJXVIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(1-cyano-1-methylethoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(1-cyano-1-methylethoxy)oxan-2-yl]methyl acetate
• Synonyms: 2-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyloxy)isobutyronitrile; Linamarin Tetraacetate; 2,3,4,6-Tetra-O-acetyl Linamarin

Database IDs

• CAS Number: 66432-53-9
• PubChem SID: 164234133
• PubChem CID: 29987310

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.01255123
• LogD (pH = 7.4): 0.01255123
• Log P: 0.01255123
• Molar Refractivity: 91.5517 cm^3
• Polarizability: 37.79328 Å^3
• Polar Surface Area: 147.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 130-132°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere