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    CAS 122111-01-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 122111-01-7, 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate, 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate, 2-deoxyl-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate, 2-deoxy-2,2-difluoro-d-erythro-pentonic acid gamma lactone 3,5-dibenzoate, Mfcd08458308
    Molecular Formula
    C19H14F2O6
    Molecular Weight
    376.3  g/mol
    InChI Key
    SHHNEUNVMZNOID-HUUCEWRRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1
    2.1.3 InChI Key
    SHHNEUNVMZNOID-HUUCEWRRSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 122111-01-7

    2. 2-deoxy-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

    3. 2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-3,5-dibenzoate

    4. 2-deoxyl-2,2-difluoro-d-erythro-pentofuranos-1-ulose-3,5-dibenzoate

    5. 2-deoxy-2,2-difluoro-d-erythro-pentonic Acid Gamma Lactone 3,5-dibenzoate

    6. Mfcd08458308

    7. Schembl881734

    8. 3,5-bis(benzoyl)-2-deoxy-2,2-difluoro-1-oxoribose

    9. Dtxsid50431340

    10. Zinc4975969

    11. D-erythro-pentonicacid, 2-deoxy-2,2-difluoro--lactone,3,5-dibenzoate

    12. Akos015965558

    13. D-erythro-pentonic Acid, 2-deoxy-2,2-difluoro-, G-lactone,3,5-dibenzoate

    14. Ac-4262

    15. As-11434

    16. Cs-0031397

    17. A804844

    18. 3-o,5-o-dibenzoyl-2-deoxy-2,2-difluoro-d-ribonic Acid Lactone

    19. [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl Benzoate

    20. [(2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl Benzoate (non-preferred Name)

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 376.3 g/mol
    Molecular Formula C19H14F2O6
    XLogP33.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass376.07584449 g/mol
    Monoisotopic Mass376.07584449 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity567
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1