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    BUILDING BLOCK

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    Chemistry

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    Also known as: 55974-25-9, 7-methoxy-4,4-dimethylisochroman-1,3-dione, 7-methoxy-4,4-dimethylisochromene-1,3-dione, 7-methoxy-4,4-dimethyl-1,3-isochromandione, Ec 611-342-0, Schembl11737609
    Molecular Formula
    C12H12O4
    Molecular Weight
    220.22  g/mol
    InChI Key
    XAFPBWJMFWANOI-UHFFFAOYSA-N
    CAS 55974-25-9
    1 2D Structure

    CAS 55974-25-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-methoxy-4,4-dimethylisochromene-1,3-dione
    2.1.2 InChI
    InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3
    2.1.3 InChI Key
    XAFPBWJMFWANOI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(C2=C(C=C(C=C2)OC)C(=O)OC1=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 55974-25-9

    2. 7-methoxy-4,4-dimethylisochroman-1,3-dione

    3. 7-methoxy-4,4-dimethylisochromene-1,3-dione

    4. 7-methoxy-4,4-dimethyl-1,3-isochromandione

    5. Ec 611-342-0

    6. Schembl11737609

    7. Schembl11747865

    8. Dtxsid70467621

    9. Akos015889308

    10. Zinc100036878

    11. Ac-23362

    12. Ft-0640353

    13. Ft-0652508

    14. 7-methoxy-4,4-dimethyl-isochromene-1,3-dione

    15. A830873

    16. 7-methoxy-4,4-dimethyl-3,4-dihydro-1h-2-benzopyran-1,3-dione

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 220.22 g/mol
    Molecular Formula C12H12O4
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass220.07355886 g/mol
    Monoisotopic Mass220.07355886 g/mol
    Topological Polar Surface Area52.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity321
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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