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

• ChemBase ID: 176652
• Molecular Formular: C20H24O9S
• Molecular Mass: 440.46416
• Monoisotopic Mass: 440.11410335
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Sc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1
• InChIKey: JCKOUAWEMPKIAT-SWBPCFCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-(phenylsulfanyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-(phenylsulfanyl)oxan-2-yl]methyl acetate
• Synonyms: (+)-Phenyl 1-Thio-α-D-mannopyranoside Tetraacetate; Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-α-D-mannopyranoside

Database IDs

• CAS Number: 108032-93-5
• PubChem SID: 164232562
• PubChem CID: 10993883

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5639635
• LogD (pH = 7.4): 1.5639635
• Log P: 1.5639635
• Molar Refractivity: 103.326 cm^3
• Polarizability: 42.354694 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - P336810

A mannose analog as inhibitors of α-mannosidase