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    BUILDING BLOCK

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    Chemistry

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

    BUILDING BLOCK

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