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    CAS 876514-31-7
    Also known as: 129050-23-3, (2r)-rel-6-fluoro-3,4-dihydro-2-(2r)-2-oxiranyl-2h-1-benzopyran, 876514-31-7, (2s)-6-fluoro-2-[(2r)-oxiran-2-yl]-3,4-dihydro-2h-chromene, 793669-26-8, Schembl1736664
    Molecular Formula
    C11H11FO2
    Molecular Weight
    194.20  g/mol
    InChI Key
    GVZDIJGBXSDSEP-QWRGUYRKSA-N
    1 2D Structure

    CAS 876514-31-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
    2.1.2 InChI
    InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2/t10-,11-/m0/s1
    2.1.3 InChI Key
    GVZDIJGBXSDSEP-QWRGUYRKSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)F)OC1C3CO3
    2.1.5 Isomeric SMILES
    C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@@H]3CO3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 129050-23-3

    2. (2r)-rel-6-fluoro-3,4-dihydro-2-(2r)-2-oxiranyl-2h-1-benzopyran

    3. 876514-31-7

    4. (2s)-6-fluoro-2-[(2r)-oxiran-2-yl]-3,4-dihydro-2h-chromene

    5. 793669-26-8

    6. Schembl1736664

    7. Dtxsid70680196

    8. Dtxsid201176371

    9. Zinc35635769

    10. A855313

    11. (s)-2-[[(s)-6-fluoro-3,4-dihydro-2h-1-benzopyran]-2-yl]oxirane

    12. 2h-1-benzopyran, 6-fluoro-3,4-dihydro-2-[(2s)-2-oxiranyl]-, (2s)-

    13. Rel-(2r)-6-fluoro-3,4-dihydro-2-(2r)-2-oxiranyl-2h-1-benzopyran

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 194.20 g/mol
    Molecular Formula C11H11FO2
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass194.07430775 g/mol
    Monoisotopic Mass194.07430775 g/mol
    Topological Polar Surface Area21.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity221
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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