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  • Maybridge3_004307,Oprea1_588351,NRB 01822,IDI1_015694, diethyl 7,9-dio
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    Maybridge3_004307
    Oprea1_588351
    NRB 01822
    IDI1_015694

    [Structure]
    Maybridge3_004307,Oprea1_588351,NRB 01822,IDI1_015694, diethyl 7,9-dio

    [ Properties Computed from Structure]
    Molecular Weight296.3157 [g/mol]
    Molecular FormulaC15H20O6
    XLogP0.7
    H-Bond Donor0
    H-Bond Acceptor6
    Rotatable Bond Count6
    Tautomer Count3
    Exact Mass296.125988
    MonoIsotopic Mass296.125988
    Topological Polar Surface Area86.7
    Heavy Atom Count21
    Formal Charge0
    Complexity452
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count2
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: diethyl 7,9-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
    Canonical SMILES: CCOC(=O)C12CCCC(CC1=O)(C(=O)C2)C(=O)OCC
    InChI: InChI=1/C15H20O6/c1-3-20-12(18)14-6-5-7-15(9-10(14)16,
    11(17)8-14)13(19)21-4-2/h3-9H2,1-2H3

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