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    Technical details about CAS 1204185-88-5, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1204185-88-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1204185-88-5, Schembl12087487, Amy30074, Ac-29283, (3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]furan-2,5-diol, 2h-cyclopenta[b]furan-2,5-diol,hexahydro-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-,(3ar,4r,5r,6as)-
    Molecular Formula
    C18H21F3O5
    Molecular Weight
    374.4  g/mol
    InChI Key
    RCIZQFNBJUSVHP-IECRFCCBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4R,5R,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
    2.1.2 InChI
    InChI=1S/C18H21F3O5/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/h1-6,11,13-17,22-24H,7-9H2/b5-4+/t11-,13-,14-,15-,16+,17?/m1/s1
    2.1.3 InChI Key
    RCIZQFNBJUSVHP-IECRFCCBSA-N
    2.1.4 Canonical SMILES
    C1C2C(CC(C2C=CC(COC3=CC=CC(=C3)C(F)(F)F)O)O)OC1O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1204185-88-5

    2. Schembl12087487

    3. Amy30074

    4. Ac-29283

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

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

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 374.4 g/mol
    Molecular Formula C18H21F3O5
    XLogP32
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass374.13410825 g/mol
    Monoisotopic Mass374.13410825 g/mol
    Topological Polar Surface Area79.2 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity498
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1