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    CAS 209861-01-8 manufacturers and suppliers on PharmaCompass

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    SJHMQXMERUQDSR-BNBDNKSYSA-N

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    PharmaCompass
    SJHMQXMERUQDSR-BNBDNKSYSA-N
    Also known as: 209861-01-8, (3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one, Schembl7598702, Amy30069, Mfcd09833710, Zinc22011900
    Molecular Formula
    C17H18F2O4
    Molecular Weight
    324.32  g/mol
    InChI Key
    SJHMQXMERUQDSR-BNBDNKSYSA-N
    1 2D Structure

    SJHMQXMERUQDSR-BNBDNKSYSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
    2.1.2 InChI
    InChI=1S/C17H18F2O4/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20/h1-7,12-15,20H,8-10H2/b7-6+/t12-,13-,14-,15+/m1/s1
    2.1.3 InChI Key
    SJHMQXMERUQDSR-BNBDNKSYSA-N
    2.1.4 Canonical SMILES
    C1C(C(C2C1OC(=O)C2)C=CC(COC3=CC=CC=C3)(F)F)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/C(COC3=CC=CC=C3)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 209861-01-8

    2. (3ar,4r,5r,6as)-4-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

    3. Schembl7598702

    4. Amy30069

    5. Mfcd09833710

    6. Zinc22011900

    7. Akos016004219

    8. Ds-3735

    9. (3ar,4r,5r,6as)-4-(3,3-difluoro-4-phenoxybut-1-enyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

    10. 2h-cyclopenta[b]furan-2-one, 4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-5-hydroxy-, (3ar,4r,5r,6as)-

    11. Ac-28193

    12. J-501137

    13. (1r)-2beta-(3,3-difluoro-4-phenoxy-1-butenyl)-3alpha,5alpha-dihydroxycyclopentane-1alpha-acetic Acid 1,5-lactone

    14. 2h-cyclopenta[b]furan-2-one,4-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]hexahydro-5-hydroxy-,(3ar,4r,5r,6as)-

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 324.32 g/mol
    Molecular Formula C17H18F2O4
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass324.11731538 g/mol
    Monoisotopic Mass324.11731538 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity460
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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