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    BUILDING BLOCK

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    2D Structure
    Also known as: 110351-94-5, (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10-trione, (4s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, Mfcd09833229, Yz4s6c3gb5
    Molecular Formula
    C13H13NO5
    Molecular Weight
    263.25  g/mol
    InChI Key
    IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
    FDA UNII
    YZ4S6C3GB5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione
    2.1.2 InChI
    InChI=1S/C13H13NO5/c1-2-13(18)8-5-9-10(15)3-4-14(9)11(16)7(8)6-19-12(13)17/h5,18H,2-4,6H2,1H3/t13-/m0/s1
    2.1.3 InChI Key
    IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
    2.1.4 Canonical SMILES
    CCC1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
    2.1.5 Isomeric SMILES
    CC[C@@]1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
    2.2 Other Identifiers
    2.2.1 UNII
    YZ4S6C3GB5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 110351-94-5

    2. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10-trione

    3. (4s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

    4. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

    5. Mfcd09833229

    6. Yz4s6c3gb5

    7. Schembl614060

    8. Dtxsid30436954

    9. Cs-b1681

    10. Ex-a4321

    11. Akos005145923

    12. 1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, 4-ethyl-7,8-dihydro-4-hydroxy-, (4s)-

    13. S10949

    14. Ds-14808

    15. (4s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)trione

    16. (s)-4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano-[3,4-f]indolizine-3,6,10(4h)-trione

    17. (s)-4-ethyl-7,8-dihydro-4-hydroxy-1h-pyrano-[3,4-f]indolizine-3,6,10(4h)-trione

    18. 1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione,4-ethyl-7,8-dihydro-4-hydroxy-,(4s)-

    19. 4-ethyl-4-hydroxy-7,8-dihydro-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione, (s)-

    20. (4s)-4-ethyl-4-hydroxy-1h,3h,4h,6h,7h,8h,10h-pyrano[3,4-f]indolizine-3,6,10-trione

    21. (4s)-4alpha-ethyl-7,8-dihydro-4beta-hydroxy-1h-pyrano[3,4-f]indolizine-3,6,10(4h)-trione

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 263.25 g/mol
    Molecular Formula C13H13NO5
    XLogP3-0.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area83.9
    Heavy Atom Count19
    Formal Charge0
    Complexity574
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1