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    CAS 100632-52-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dibenzoyl-l-tartaric acid, 2,3-bis-benzoyloxy-succinic acid, L-dibenzoyltartaric acid, Dibenzoyl d-tartaric acid, (-)-dibenzoyltartaric acid, [-]-dibenzoyltartaric acid
    Molecular Formula
    C18H14O8
    Molecular Weight
    358.3  g/mol
    InChI Key
    YONLFQNRGZXBBF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3-dibenzoyloxybutanedioic acid
    2.1.2 InChI
    InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)
    2.1.3 InChI Key
    YONLFQNRGZXBBF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dibenzoyl-l-tartaric Acid

    2. 2,3-bis-benzoyloxy-succinic Acid

    3. L-dibenzoyltartaric Acid

    4. Dibenzoyl D-tartaric Acid

    5. (-)-dibenzoyltartaric Acid

    6. [-]-dibenzoyltartaric Acid

    7. (+)-dibenzoyl Tartaric Acid

    8. [-]-dibenzoyl Tartaric Acid

    9. O,o-dibenzoyl-(+)-tartaric Acid

    10. Tartaric Acid, Dibenzoate, (+)-

    11. (-)-dibenzoyl-l(+)-tartaric Acid

    12. Mfcd00063222

    13. Nsc-118224

    14. O,o-dibenzoyltartaric Acid

    15. Schembl7685

    16. Butanedioic Acid, 2,3-bis(benzoyloxy)-, [s-(r*,r*)]-

    17. (2r,3r)-2,3-bis(benzoyloxy)butanedioic Acid (dibenzoyltartric Acid)

    18. 2-o,3-o-dibenzoyltartaric Acid

    19. Dtxsid90859761

    20. 2,3-bis(benzoyloxy)succinic Acid

    21. (+)2,3-dibenzoyl-d-tartaric Acid

    22. 2,3-bis(benzoyloxy)butanedioic Acid

    23. 2,3-bis(benzoyloxy)succinic Acid #

    24. Nsc118224

    25. Nsc338494

    26. Stl256858

    27. Akos001593260

    28. Akos016038551

    29. Ac-3427

    30. Nsc-338494

    31. As-11872

    32. Bp-12996

    33. Sy003764

    34. Db-016136

    35. Db-016138

    36. Ft-0604387

    37. Ft-0604420

    38. 2,3-bis[(phenylcarbonyl)oxy]butanedioic Acid

    39. D-1455

    40. 066a663

    41. L016298

    42. Butanedioic Acid,3-bis(benzoyloxy)-, [r-(r*,r*)]-

    43. 100632-52-8

    44. 93656-02-1

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 358.3 g/mol
    Molecular Formula C18H14O8
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass358.06886740 g/mol
    Monoisotopic Mass358.06886740 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity483
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1