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

• ChemBase ID: 192448
• Molecular Formular: C16H23NO10S
• Molecular Mass: 421.41952
• Monoisotopic Mass: 421.10426694
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1NC(=S)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=S)N[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/C16H23NO10S/c1-7(18)23-6-11-12(24-8(2)19)13(25-9(3)20)14(26-10(4)21)15(27-11)17-16(28)22-5/h11-15H,6H2,1-5H3,(H,17,28)/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: UBRHYUKQNCYFNL-UXXRCYHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(methoxymethanethioyl)amino]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(methoxymethanethioyl)amino]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164248358
• PubChem CID: 15928189

CALCULATED PROPERTIES

• Acid pKa: 8.165234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05225725
• LogD (pH = 7.4): -0.0073064375
• Log P: 0.05308795
• Molar Refractivity: 93.2452 cm^3
• Polarizability: 38.798386 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds