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    CAS 1246616-66-9

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    CAS 1246616-66-9
    Also known as: 1246616-66-9, Dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate, 4-oxo-3-(phenylmethoxy)-4h-pyran-2,5-dicarboxylic acid 2,5-dimethyl ester, 4h-pyran-2,5-dicarboxylic acid, 4-oxo-3-(phenylmethoxy)-, 2,5-dimethyl ester, Schembl2126483, Amy30047
    Molecular Formula
    C16H14O7
    Molecular Weight
    318.28  g/mol
    InChI Key
    REVROVKRCYLCAT-UHFFFAOYSA-N
    1 2D Structure

    CAS 1246616-66-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
    2.1.2 InChI
    InChI=1S/C16H14O7/c1-20-15(18)11-9-23-14(16(19)21-2)13(12(11)17)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
    2.1.3 InChI Key
    REVROVKRCYLCAT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=COC(=C(C1=O)OCC2=CC=CC=C2)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1246616-66-9

    2. Dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

    3. 4-oxo-3-(phenylmethoxy)-4h-pyran-2,5-dicarboxylic Acid 2,5-dimethyl Ester

    4. 4h-pyran-2,5-dicarboxylic Acid, 4-oxo-3-(phenylmethoxy)-, 2,5-dimethyl Ester

    5. Schembl2126483

    6. Amy30047

    7. Mfcd28128927

    8. Akos027323535

    9. Zinc118098611

    10. Ac-30858

    11. Da-34813

    12. Ds-11347

    13. Cs-0150761

    14. Ft-0758438

    15. F11912

    16. Dimethyl3-(benzyloxy)-4-oxo-4h-pyran-2,5-dicarboxylate

    17. 2,5-dimethyl 3-(benzyloxy)-4-oxo-4h-pyran-2,5-dicarboxylate

    2.3 Create Date
    2015-02-12
    3 Chemical and Physical Properties
    Molecular Weight 318.28 g/mol
    Molecular Formula C16H14O7
    XLogP31.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass318.07395278 g/mol
    Monoisotopic Mass318.07395278 g/mol
    Topological Polar Surface Area88.1 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity553
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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