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

• ChemBase ID: 175828
• Molecular Formular: C22H36O9S
• Molecular Mass: 476.58084
• Monoisotopic Mass: 476.20800373
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)SCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCS[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/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
• InChIKey: XIROMIKWUKFPAA-BDHVOXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(octylsulfanyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(octylsulfanyl)oxan-2-yl]methyl acetate
• Synonyms: Octyl 1-Thio-β-D-glucopyranoside Tetraacetate; Octyl Tetra-2,3,4,6-O-acetyl-β-D-thioglucopyranoside

Database IDs

• CAS Number: 85618-26-4
• PubChem SID: 164231738
• PubChem CID: 14215080

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.184476
• LogD (pH = 7.4): 3.184476
• Log P: 3.184476
• Molar Refractivity: 115.7276 cm^3
• Polarizability: 47.489464 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 63-64°C