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    Technical details about CAS 55444-68-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 55444-68-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 55444-68-3, (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate, Schembl3823092, Dtxsid50720468, (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl benzoate
    Molecular Formula
    C25H26O5
    Molecular Weight
    406.5  g/mol
    InChI Key
    GWKXXTFDNXEANF-BUPNWXMQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
    2.1.2 InChI
    InChI=1S/C25H26O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,13-14,19-23,26H,11-12,15-16H2/t19-,20+,21+,22+,23-/m0/s1
    2.1.3 InChI Key
    GWKXXTFDNXEANF-BUPNWXMQSA-N
    2.1.4 Canonical SMILES
    C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(CCC4=CC=CC=C4)O
    2.1.5 Isomeric SMILES
    C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)C=C[C@H](CCC4=CC=CC=C4)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 55444-68-3

    2. (3ar,4r,5r,6as)-4-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

    3. Schembl3823092

    4. Dtxsid50720468

    5. (3ar,4r,5r,6as)-4-[(3s)-3-hydroxy-5-phenylpent-1-en-1-yl]-2-oxohexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

    2.3 Create Date
    2012-06-14
    3 Chemical and Physical Properties
    Molecular Weight 406.5 g/mol
    Molecular Formula C25H26O5
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass406.17802393 g/mol
    Monoisotopic Mass406.17802393 g/mol
    Topological Polar Surface Area72.8 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity617
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1