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    CAS 467-13-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6-codeinone, 467-13-0, Unii-22b5aw0ann, Einecs 207-386-1, 22b5aw0ann, (5alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one
    Molecular Formula
    C18H19NO3
    Molecular Weight
    297.3  g/mol
    InChI Key
    XYYVYLMBEZUESM-CMKMFDCUSA-N
    FDA UNII
    22B5AW0ANN
    Codeinone is a natural product found in Papaver somniferum with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
    2.1.2 InChI
    InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
    2.1.3 InChI Key
    XYYVYLMBEZUESM-CMKMFDCUSA-N
    2.1.4 Canonical SMILES
    CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4
    2.1.5 Isomeric SMILES
    CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4
    2.2 Other Identifiers
    2.2.1 UNII
    22B5AW0ANN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6-codeinone

    2. 6-codeinone, 2-t-labeled, (5alpha)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. 6-codeinone

    2. 467-13-0

    3. Unii-22b5aw0ann

    4. Einecs 207-386-1

    5. 22b5aw0ann

    6. (5alpha)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one

    7. Brn 0094188

    8. Chebi:18399

    9. 4-27-00-03599 (beilstein Handbook Reference)

    10. Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-

    11. Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha)-

    12. (4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

    13. 3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one

    14. 6-oxocodeine

    15. (-)-codeinone

    16. Schembl100655

    17. Chembl257627

    18. Dtxsid70196909

    19. Xyyvylmbezuesm-cmkmfdcusa-n

    20. Hydrocodone Hydrog. Tartrate Imp. E

    21. Ls-92114

    22. C06171

    23. Codeine Monohydrate Impurity I [ep Impurity]

    24. Q4918787

    25. Codeine Hydrochloride Dihydrate Impurity I [ep Impurity]

    26. Codeine Phosphate Hemihydrate Impurity I [ep Impurity]

    27. Hydrocodone Hydrogen Tartrate 2.5-hydrate Impurity E [ep Impurity]

    28. Morphinan-6-one, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.)-

    29. Morphinan-6-one, 7,8-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 297.3 g/mol
    Molecular Formula C18H19NO3
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area38.8
    Heavy Atom Count22
    Formal Charge0
    Complexity547
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1