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

• ChemBase ID: 191490
• Molecular Formular: C15H19NO9S
• Molecular Mass: 389.37766
• Monoisotopic Mass: 389.07805219
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)N=C=S)OC(=O)C)OC(=O)C
• Canonical SMILES: S=C=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/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: WOWNQYXIQWQJRJ-UXXRCYHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247400
• PubChem CID: 99462

CALCULATED PROPERTIES

• Acid pKa: 15.050603
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.42018956
• LogD (pH = 7.4): 0.42018953
• Log P: 0.42018956
• Molar Refractivity: 85.5972 cm^3
• Polarizability: 35.540157 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds