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    Chemistry

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    Also known as: 56188-04-6, 2-[(1r,3r,5s)-3,5-dihydroxy-2-[(3s)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid, Dtxsid70971576, [3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]acetic acid
    Molecular Formula
    C15H26O5
    Molecular Weight
    286.36  g/mol
    InChI Key
    UCRYUXJCACOTHB-DDLFLNHLSA-N
    CAS 56188-04-6
    1 2D Structure

    CAS 56188-04-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(1R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
    2.1.2 InChI
    InChI=1S/C15H26O5/c1-2-3-4-5-10(16)6-7-11-12(8-15(19)20)14(18)9-13(11)17/h6-7,10-14,16-18H,2-5,8-9H2,1H3,(H,19,20)/t10-,11?,12+,13+,14-/m0/s1
    2.1.3 InChI Key
    UCRYUXJCACOTHB-DDLFLNHLSA-N
    2.1.4 Canonical SMILES
    CCCCCC(C=CC1C(CC(C1CC(=O)O)O)O)O
    2.1.5 Isomeric SMILES
    CCCCC[C@@H](C=CC1[C@@H](C[C@@H]([C@@H]1CC(=O)O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 56188-04-6

    2. 2-[(1r,3r,5s)-3,5-dihydroxy-2-[(3s)-3-hydroxyoct-1-enyl]cyclopentyl]acetic Acid

    3. Dtxsid70971576

    4. [3,5-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)cyclopentyl]acetic Acid

    2.3 Create Date
    2012-07-12
    3 Chemical and Physical Properties
    Molecular Weight 286.36 g/mol
    Molecular Formula C15H26O5
    XLogP31.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass286.17802393 g/mol
    Monoisotopic Mass286.17802393 g/mol
    Topological Polar Surface Area98 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity328
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1

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