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    CAS 2873-29-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2873-29-2, 3,4,6-tri-o-acetyl-d-glucal, (2r,3s,4r)-2-(acetoxymethyl)-3,4-dihydro-2h-pyran-3,4-diyl diacetate, 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol, Arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, triacetate, Tri-o-acetylglucal
    Molecular Formula
    C12H16O7
    Molecular Weight
    272.25  g/mol
    InChI Key
    LLPWGHLVUPBSLP-UTUOFQBUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1
    2.1.3 InChI Key
    LLPWGHLVUPBSLP-UTUOFQBUSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1[C@H]([C@@H](C=CO1)OC(=O)C)OC(=O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol

    2. 3,4,6-tri-o-acetyl-d-glucal

    3. 3,4,6-tri-o-acetylglucal

    2.2.2 Depositor-Supplied Synonyms

    1. 2873-29-2

    2. 3,4,6-tri-o-acetyl-d-glucal

    3. (2r,3s,4r)-2-(acetoxymethyl)-3,4-dihydro-2h-pyran-3,4-diyl Diacetate

    4. 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol

    5. Arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, Triacetate

    6. Tri-o-acetylglucal

    7. Mfcd00063253

    8. Tri-o-acetyl-glucal

    9. [(2r,3s,4r)-3,4-diacetyloxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

    10. Schembl62522

    11. Tri-o-acetyl-d-glucal, 98%

    12. Zinc57063

    13. 1,2-dideoxy-3,4,6-tri-o-acetyl-d-arabino-1-hexenopyranose

    14. Hms1664n10

    15. Ccg-42963

    16. Akos015919129

    17. Akos015924784

    18. Ts-00913

    19. Db-005260

    20. Cs-0020143

    21. T1596

    22. A819567

    23. Sr-01000632917-1

    24. Q63409466

    25. 3,4,6-tri-o-acetyl-1,5-anhydro-d-arabino-hex-1-enitol

    26. D-arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, 3,4,6-triacetate

    27. [(2r,3s,4r)-3,4-bis(acetyloxy)-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

    28. [(2r,3s,4r)-3,4-diacetoxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

    29. 1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol 3,4,6-tri-o-acetyl Ether

    30. [(2r,3s,4r)-3,4-diacetoxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate;tri-o-acetyl-d-glucal

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 272.25 g/mol
    Molecular Formula C12H16O7
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass272.08960285 g/mol
    Monoisotopic Mass272.08960285 g/mol
    Topological Polar Surface Area88.1 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity388
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1