[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate

• ChemBase ID: 84909
• Molecular Formular: C17H21ClN2O10
• Molecular Mass: 448.80904
• Monoisotopic Mass: 448.08847256
• SMILES: O1[C@H](c2nnc(o2)CCl)[C@@H]([C@H](OC(=O)C)[C@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: ClCc1nnc(o1)[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/C17H21ClN2O10/c1-7(21)25-6-11-13(26-8(2)22)14(27-9(3)23)15(28-10(4)24)16(29-11)17-20-19-12(5-18)30-17/h11,13-16H,5-6H2,1-4H3/t11-,13+,14-,15-,16+/m1/s1
• InChIKey: WJEKBIOJDBYVCV-ZIRHEVKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• Synonyms: 3,5-di(acetyloxy)-2-[(acetyloxy)methyl]-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]tetrahydro-2H-pyran-4-yl acetate

Database IDs

• MDL Number: MFCD00220132
• PubChem SID: 162072025
• PubChem CID: 71299493

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.1523695
• LogD (pH = 7.4): -1.1523695
• Log P: -1.1523695
• Molar Refractivity: 95.3039 cm^3
• Polarizability: 38.4587 Å^3
• Polar Surface Area: 153.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true