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    CAS 874638-80-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 874638-80-9, [(2r,3r,4r)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl benzoate, 3,5-di-o-benzoyl-2-deoxy-2-fluoro-2-c-methyl-d-ribono-gamma-lactone, (2r)-2-deoxy-2-fluoro-2-methyl-d-erythropentonic acid gamma-lactone 3,5-dibenzoate, (2r,3r,4r)-2-[(benzoyloxy)methyl]-4-fluoro-4-methyl-5-oxooxolan-3-yl benzoate, Mfcd17677380
    Molecular Formula
    C20H17FO6
    Molecular Weight
    372.3  g/mol
    InChI Key
    OUKYMZJNLWKCSO-JXXFODFXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1
    2.1.3 InChI Key
    OUKYMZJNLWKCSO-JXXFODFXSA-N
    2.1.4 Canonical SMILES
    CC1(C(C(OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F
    2.1.5 Isomeric SMILES
    C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 874638-80-9

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

    3. 3,5-di-o-benzoyl-2-deoxy-2-fluoro-2-c-methyl-d-ribono-gamma-lactone

    4. (2r)-2-deoxy-2-fluoro-2-methyl-d-erythropentonic Acid Gamma-lactone 3,5-dibenzoate

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

    6. Mfcd17677380

    7. (2r,3r,4r-3-benzoyloxy-4-fluoro-4-methyl-5-oxotetrahydrofuran-2-yl)methyl Benzoate

    8. Schembl475953

    9. Ambz0390

    10. ((2r,3r,4r)-3-(benzoyloxy)-4-fluoro-4-methyl-5-oxotetrahydrofuran-2-yl)methylbenzoate

    11. Dtxsid301135489

    12. Cs-m2473

    13. Fd9068

    14. Zinc71974003

    15. Akos022186415

    16. Am85938

    17. As-19647

    18. ((2r,3r,4r)-3-benzoyloxy-4-fluoro-4-methyl-5-oxo-tetrahydrofuran-2-yl)methyl Benzoate

    19. (2r)-2-deoxy-2-fluoro-2-methyl-d-erythro-pentonic Acid Gamma-lactone 3,5-dibenzoate

    20. [(2r,3r,4r)-3-(benzoyloxy)-4-fluoro-4-methyl-5-oxotetrahydro-2-furanyl]methyl Benzoate

    21. 2-fluoro-2-c-methyl-3-o,5-o-dibenzoyl-2-deoxy-d-ribonic Acid Gamma-lactone

    22. D-erythro-pentonic Acid, 2-deoxy-2-fluoro-2-methyl-,-lactone, 3,5-dibenzoate, (2r)-

    2.3 Create Date
    2009-06-29
    3 Chemical and Physical Properties
    Molecular Weight 372.3 g/mol
    Molecular Formula C20H17FO6
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass372.10091642 g/mol
    Monoisotopic Mass372.10091642 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity567
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1