(2S,3S,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(iodomethyl)oxan-2-yl acetate

• ChemBase ID: 80126
• Molecular Formular: C14H19IO9
• Molecular Mass: 458.19973
• Monoisotopic Mass: 458.00738019
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@H]1CI)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: IC[C@H]1O[C@@H](OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H19IO9/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-14H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
• InChIKey: QSYWOQIXQODCDZ-PEBLQZBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(iodomethyl)oxan-2-yl acetate
• IUPAC Traditional name: (2S,3S,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(iodomethyl)oxan-2-yl acetate
• Synonyms: 2,3,5-Tri(acetyloxy)-6-(iodomethyl)tetrahydro-2H-pyran-4-yl acetate

Database IDs

• MDL Number: MFCD00829193
• PubChem SID: 162067246
• PubChem CID: 71299439

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6464198
• LogD (pH = 7.4): 0.6464198
• Log P: 0.6464198
• Molar Refractivity: 83.9666 cm^3
• Polarizability: 35.14042 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true