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    Chemistry

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    Also known as: 52187-19-6, 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol, 344314-18-7, Einecs 257-722-6, 2,2-dimethyl-3a,4,9,9a-tetrahydronaphtho[2,3-d][1,3]dioxol-5-ol, Dtxsid30966564
    Molecular Formula
    C13H16O3
    Molecular Weight
    220.26  g/mol
    InChI Key
    VHQZRMCDYDICCK-UHFFFAOYSA-N
    CAS 344314-18-7
    1 2D Structure

    CAS 344314-18-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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
    2.1.3 InChI Key
    VHQZRMCDYDICCK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(OC2CC3=C(CC2O1)C(=CC=C3)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 52187-19-6

    2. 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

    3. 344314-18-7

    4. Einecs 257-722-6

    5. 2,2-dimethyl-3a,4,9,9a-tetrahydronaphtho[2,3-d][1,3]dioxol-5-ol

    6. Dtxsid30966564

    7. 2,2-dimethyl-3a,4,9,9a-tetrahydro-2h-naphtho[2,3-d][1,3]dioxol-5-ol

    8. Naphtho[2,3-d]-1,3-dioxol-5-ol, 3a,4,9,9a-tetrahydro-2,2-dimethyl-

    2.3 Create Date
    2005-03-27
    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 Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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