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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Zinc5762611, (3as)-3aalpha,4,9,9aalpha-tetrahydro-2,2-dimethylnaphtho[2,3-d]-1,3-dioxol-5-ol
    Molecular Formula
    C13H16O3
    Molecular Weight
    220.26  g/mol
    InChI Key
    VHQZRMCDYDICCK-NEPJUHHUSA-N
    CAS 52187-19-6
    1 2D Structure

    CAS 52187-19-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aS,9aR)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
    2.1.2 InChI
    InChI=1S/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3/t11-,12+/m1/s1
    2.1.3 InChI Key
    VHQZRMCDYDICCK-NEPJUHHUSA-N
    2.1.4 Canonical SMILES
    CC1(OC2CC3=C(CC2O1)C(=CC=C3)O)C
    2.1.5 Isomeric SMILES
    CC1(O[C@@H]2CC3=C(C[C@@H]2O1)C(=CC=C3)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc5762611

    2. (3as)-3aalpha,4,9,9aalpha-tetrahydro-2,2-dimethylnaphtho[2,3-d]-1,3-dioxol-5-ol

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 220.26 g/mol
    Molecular Formula C13H16O3
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass220.109944368 g/mol
    Monoisotopic Mass220.109944368 g/mol
    Topological Polar Surface Area38.7 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity276
    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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