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    CAS 57280-22-5 manufacturers and suppliers on PharmaCompass

    Client Email Product

    4CH-021901

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    4CH-021901
    Also known as: 57280-22-5, 4,4-dimethyl-3,5,8-trioxabic-yclo[5,1,0]octane, Mfcd16621162, 4,4-dimethyl-3,5,8-trioxabicyclo(5.1.0)octane, 4,4-dimethyl-3,5,8-trioxabicyclo-[5.1.0]-octane, Ec 421-750-9
    Molecular Formula
    C7H12O3
    Molecular Weight
    144.17  g/mol
    InChI Key
    GEKNCWQQNMEIMS-UHFFFAOYSA-N
    1 2D Structure

    4CH-021901

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
    2.1.2 InChI
    InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
    2.1.3 InChI Key
    GEKNCWQQNMEIMS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(OCC2C(O2)CO1)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 57280-22-5

    2. 4,4-dimethyl-3,5,8-trioxabic-yclo[5,1,0]octane

    3. Mfcd16621162

    4. 4,4-dimethyl-3,5,8-trioxabicyclo(5.1.0)octane

    5. 4,4-dimethyl-3,5,8-trioxabicyclo-[5.1.0]-octane

    6. Ec 421-750-9

    7. 4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane

    8. Schembl1223255

    9. Amy5474

    10. Dtxsid10972789

    11. Bcp17091

    12. Cs1776

    13. Akos016007973

    14. Sb40516

    15. Ac-26559

    16. As-19260

    17. Sy053244

    18. Cs-0043326

    19. D5200

    20. 4,4-dimethyl-3,5, 8-trioxabicyclo[5.1.0]octane

    21. A1-01688

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 144.17 g/mol
    Molecular Formula C7H12O3
    XLogP30.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass144.078644241 g/mol
    Monoisotopic Mass144.078644241 g/mol
    Topological Polar Surface Area31 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity130
    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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