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    CAS 1916-07-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1916-07-0, Trimethylgallic acid methyl ester, Methyl tri-o-methylgallate, Benzoic acid, 3,4,5-trimethoxy-, methyl ester, 3,4,5-trimethoxybenzoic acid methyl ester, Methyl eudesmate
    Molecular Formula
    C11H14O5
    Molecular Weight
    226.23  g/mol
    InChI Key
    KACHFMOHOPLTNX-UHFFFAOYSA-N
    FDA UNII
    QFP1LSC7TK
    methyl 3,4,5-trimethoxybenzoate is a natural product found in Buxus natalensis, Eucalyptus aggregata, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3,4,5-trimethoxybenzoate
    2.1.2 InChI
    InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
    2.1.3 InChI Key
    KACHFMOHOPLTNX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=CC(=C1OC)OC)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    QFP1LSC7TK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1916-07-0

    2. Trimethylgallic Acid Methyl Ester

    3. Methyl Tri-o-methylgallate

    4. Benzoic Acid, 3,4,5-trimethoxy-, Methyl Ester

    5. 3,4,5-trimethoxybenzoic Acid Methyl Ester

    6. Methyl Eudesmate

    7. 3,4,5-trimethoxybenzoic Acid, Methyl Ester

    8. Methyl 3,4,5-trimethoxy Benzoate

    9. Qfp1lsc7tk

    10. Methyl Gallate Trimethyl Ether

    11. Nsc-16955

    12. Unii-qfp1lsc7tk

    13. Einecs 217-629-3

    14. Nsc 16955

    15. Brn 2218156

    16. Ai3-21154

    17. Trimethoprim Ep Impurity H

    18. Trimethylgallicacidmethylester

    19. 4-10-00-01999 (beilstein Handbook Reference)

    20. Methyl 3,5-trimethoxybenzoate

    21. Schembl211747

    22. Chembl1651039

    23. Dtxsid0062058

    24. Zinc57165

    25. Chebi:192678

    26. Amy22196

    27. Bcp18705

    28. Hy-n2044

    29. Nsc16955

    30. 3,4,5-trimethoxybenzoic Acid Methyl

    31. Bbl009653

    32. Mfcd00008431

    33. S3863

    34. Stk401656

    35. Akos003283901

    36. Ccg-266765

    37. 3,5-trimethoxybenzoic Acid Methyl Ester

    38. Methyl 3,4,5-trimethoxybenzoate, 98%

    39. 3,5-trimethoxybenzoic Acid, Methyl Ester

    40. Ac-11227

    41. Ac-34705

    42. As-60488

    43. Benzoic Acid,4,5-trimethoxy-, Methyl Ester

    44. Cs-0018534

    45. Ft-0614163

    46. T1092

    47. Trimethoprim Impurity H [ep Impurity]

    48. D70529

    49. Ac-907/25014289

    50. 3,4,5-trimethoxy Benzoic Acid Methyl Ester

    51. Trimebutine Maleate Impurity C [ep Impurity]

    52. W-107730

    53. Q27287238

    54. F0001-0689

    55. 3,4,5-trimethoxybenzoic Acid Methyl Ester; Methyl Eudesmate; Methyl Gallate Trimethyl Ether; Methyl Tri-o-methylgallatemethyl 3,4,5-trimethoxybenzoate; Trimethylgallic Acid Methyl Ester

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 226.23 g/mol
    Molecular Formula C11H14O5
    XLogP31.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass226.08412354 g/mol
    Monoisotopic Mass226.08412354 g/mol
    Topological Polar Surface Area54 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity216
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1