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    CAS 793669-26-8 manufacturers and suppliers on PharmaCompass

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    CAS 793669-26-8

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    CAS 793669-26-8
    Also known as:
    Molecular Formula
    C22H22F2O4
    Molecular Weight
    388.4  g/mol
    InChI Key
    KRZVGYRXIAATFD-LXXSSVHESA-N
    1 2D Structure

    CAS 793669-26-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-fluoro-2-[(2R)-oxiran-2-yl]-3,4-dihydro-2H-chromene;(2R)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
    2.1.2 InChI
    InChI=1S/2C11H11FO2/c2*12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2*2,4-5,10-11H,1,3,6H2/t2*10-,11+/m10/s1
    2.1.3 InChI Key
    KRZVGYRXIAATFD-LXXSSVHESA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)F)OC1C3CO3.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.C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@H]3CO3
    2.2 Create Date
    2018-05-25
    3 Chemical and Physical Properties
    Molecular Weight 388.4 g/mol
    Molecular Formula C22H22F2O4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass388.14861550 g/mol
    Monoisotopic Mass388.14861550 g/mol
    Topological Polar Surface Area43.5 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity221
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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    (6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)(piperidin-1...

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