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    CAS 1360828-80-3

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    CAS 1360828-80-3
    Also known as: (2s)-2beta,8beta-dimethyloxocane-5-ol
    Molecular Formula
    C9H18O2
    Molecular Weight
    158.24  g/mol
    InChI Key
    XVSMVALKWCICPA-JVHMLUBASA-N
    1 2D Structure

    CAS 1360828-80-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,8R)-2,8-dimethyloxocan-5-ol
    2.1.2 InChI
    InChI=1S/C9H18O2/c1-7-3-5-9(10)6-4-8(2)11-7/h7-10H,3-6H2,1-2H3/t7-,8+,9?
    2.1.3 InChI Key
    XVSMVALKWCICPA-JVHMLUBASA-N
    2.1.4 Canonical SMILES
    CC1CCC(CCC(O1)C)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CCC(CC[C@@H](O1)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (2s)-2beta,8beta-dimethyloxocane-5-ol

    2.3 Create Date
    2006-10-27
    3 Chemical and Physical Properties
    Molecular Weight 158.24 g/mol
    Molecular Formula C9H18O2
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass158.130679813 g/mol
    Monoisotopic Mass158.130679813 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity102
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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