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    CAS 53872-60-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 53872-60-9, (3ar,4r,5r,6as)-5-hydroxy-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one, (3ar,4r,5r,6as)-5-hydroxy-4-((r,e)-3-hydroxy-4-(3-(trifluoromethyl)-phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-2-one, Schembl1838024, Hms3649i17, Amy30073
    Molecular Formula
    C18H19F3O5
    Molecular Weight
    372.3  g/mol
    InChI Key
    XYSPYIAAWRUEML-AVMWIMHJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
    2.1.2 InChI
    InChI=1S/C18H19F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-16,22-23H,7-9H2/b5-4+/t11-,13-,14-,15-,16+/m1/s1
    2.1.3 InChI Key
    XYSPYIAAWRUEML-AVMWIMHJSA-N
    2.1.4 Canonical SMILES
    C1C(C(C2C1OC(=O)C2)C=CC(COC3=CC=CC(=C3)C(F)(F)F)O)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 53872-60-9

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

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

    4. Schembl1838024

    5. Hms3649i17

    6. Amy30073

    7. Zinc27643886

    8. Akos015896619

    9. C15945

    10. Sr-01000946575

    11. J-501157

    12. Sr-01000946575-1

    13. (3ar,4r,5r,6as)-4-((r,e)-4-(3-(trifluoromethyl)phenoxy)-3-hydroxybut-1-enyl)-hexahydro-5-hydroxycyclopenta[b]furan-2-one

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

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 372.3 g/mol
    Molecular Formula C18H19F3O5
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass372.11845819 g/mol
    Monoisotopic Mass372.11845819 g/mol
    Topological Polar Surface Area76 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity535
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1