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    CAS 10399-13-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 10399-13-0, Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate, Methyl alpha-cyclohexylmandelate, Cyclohexylmandelic acid methyl ester, Methyl 2-cyclohexyl-2-hydroxyphenylacetate, Methyl cyclohexyl mandelate
    Molecular Formula
    C15H20O3
    Molecular Weight
    248.32  g/mol
    InChI Key
    SPTZOODMHSABLY-UHFFFAOYSA-N
    FDA UNII
    3B92G18V2B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
    2.1.2 InChI
    InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3
    2.1.3 InChI Key
    SPTZOODMHSABLY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
    2.2 Other Identifiers
    2.2.1 UNII
    3B92G18V2B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mchpg

    2.3.2 Depositor-Supplied Synonyms

    1. 10399-13-0

    2. Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

    3. Methyl Alpha-cyclohexylmandelate

    4. Cyclohexylmandelic Acid Methyl Ester

    5. Methyl 2-cyclohexyl-2-hydroxyphenylacetate

    6. Methyl Cyclohexyl Mandelate

    7. Oxybutynin Related Compound B

    8. 3b92g18v2b

    9. Methyl (rs)-2-cyclohexyl-2-hydroxy-2-phenylacetate (phenylcyclohexylglycolic Acid Methyl Ester)

    10. Unii-3b92g18v2b

    11. Oxybutynin Impurity

    12. Einecs 233-862-3

    13. Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate

    14. Methyl 2-cyclohexyl-2-hydroxy-phenylacetate

    15. Schembl1610849

    16. Dtxsid60864261

    17. Bcp12174

    18. Mfcd00269807

    19. Stl581863

    20. Akos015914952

    21. Methyl Cyclohexyl(hydroxy)phenylacetate

    22. Ac-24404

    23. As-19702

    24. Cyclohexylphenylglycolic Acid Methyl Ester

    25. Methyl .alpha.-cyclohexylmandelate

    26. Phenylcyclohexylglycolic Acid Methyl Ester

    27. Cs-0214633

    28. Cyclohexyl Mandelic Acid Methyl Ester

    29. Ft-0628700

    30. Methyl2-cyclohexyl-2-hydroxy-2-phenylacetate

    31. (+/-)-methyl Cyclohexylphenylglycolate

    32. D95815

    33. Oxybutynin Related Compound B [usp-rs]

    34. A800870

    35. Methyl Alpha-cyclohexyl-alpha-hydroxybenzeneacetate

    36. Methyl Ester Of Phenylcyclohexylglycolic Acid

    37. Oxybutynin Related Compound B [usp Impurity]

    38. W-108833

    39. Q27256996

    40. Methyl .alpha.-cyclohexyl-.alpha.-phenylglycolate

    41. Methyl 2-(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetate

    42. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, Methyl Ester

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 248.32 g/mol
    Molecular Formula C15H20O3
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass248.14124450 g/mol
    Monoisotopic Mass248.14124450 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity278
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1