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    CAS 81058-27-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 81058-27-7, (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl tris(2,2-dimethylpropanoate), Tetra-o-pivaloyl-alpha-d-glucopyranosyl bromide, [(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate, (2r,3r,4s,5r,6r)-2-bromo-6-(pivaloyloxymethyl)tetrahydro-2h-pyran-3,4,5-triyl tris(2,2-dimethylpropanoate), Mfcd08275217
    Molecular Formula
    C26H43BrO9
    Molecular Weight
    579.5  g/mol
    InChI Key
    BSDBCYHGMPHOAL-SFFUCWETSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
    2.1.2 InChI
    InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16+,17-,18+/m1/s1
    2.1.3 InChI Key
    BSDBCYHGMPHOAL-SFFUCWETSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(=O)OCC1C(C(C(C(O1)Br)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
    2.1.5 Isomeric SMILES
    CC(C)(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Br)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 81058-27-7

    2. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate)

    3. Tetra-o-pivaloyl-alpha-d-glucopyranosyl Bromide

    4. [(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

    5. (2r,3r,4s,5r,6r)-2-bromo-6-(pivaloyloxymethyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate)

    6. Mfcd08275217

    7. Ec 686-241-8

    8. 2,3,4,6-tetrakis-o-(2,2-dimethylpropanoyl)-alpha-d-glucopyranosyl Bromide

    9. Schembl1039837

    10. Dtxsid801020960

    11. Amy39015

    12. Akos024462364

    13. Zinc100057578

    14. Ac-26309

    15. Bs-29473

    16. Cs-0165066

    17. F12912

    18. 027t522

    19. A864609

    20. 2,3,4,6-tetra-o-pivaloylalpha-d-glucopyranosyl Bromide

    21. 2,3,4,6-tetra-o-pivaloyl-alpha-d-gluco-pyranosyl Bromide

    22. 1-bromo-1-deoxy-alpha-d-glucopyranose 2,3,4,6-tetrapivalate

    23. 2,3,4,6-tetra-o-pivaloyl-alpha-d-glucopyranosyl Bromide, >=90% (tlc)

    24. Alpha-d-glucopyranosyl Bromide, 2,3,4,6-tetrakis(2,2-dimethylpropanoate)

    25. Tetra-o-pivaloyl-

    26. A Inverted Exclamation Mark-d-glucopyranosyl Bromide

    27. 2,3,4,6-tetra-o-pivaloyl-a-d-glucopyranosyl Bromide - Stabilised With Caco3

    28. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate) (empagliflozin Impurity Pound(c)

    29. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyltris(2,2-dimethylpropanoate)

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 579.5 g/mol
    Molecular Formula C26H43BrO9
    XLogP37.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count13
    Exact Mass578.20905 g/mol
    Monoisotopic Mass578.20905 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity824
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1