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    Also known as: 193410-84-3, Refchem:934511, ((1s,5r,6s)-5-(benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl benzoate, Mfcd23701742, [(1s,5r,6s)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate, (4r,5s,6s)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one
    Molecular Formula
    C21H18O7
    Molecular Weight
    382.4  g/mol
    InChI Key
    UUNZIGRBVXAOSR-PLMTUMEDSA-N
    Zeylenone
    from shikimic acid; structure in first source
    1 2D Structure

    Zeylenone

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,5R,6S)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
    2.1.3 InChI Key
    UUNZIGRBVXAOSR-PLMTUMEDSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 193410-84-3

    2. Refchem:934511

    3. ((1s,5r,6s)-5-(benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl)methyl Benzoate

    4. Mfcd23701742

    5. [(1s,5r,6s)-5-benzoyloxy-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl Benzoate

    6. (4r,5s,6s)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-,2-cyclohexen-1-one

    7. [(1s,5r,6s)-5-(benzoyloxy)-1,6-dihydroxy-2-oxocyclohex-3-en-1-yl]methyl Benzoate

    8. Orb1684144

    9. Chembl4468212

    10. Schembl29921810

    11. Dtxsid90441923

    12. Hy-n2051

    13. Akos016010697

    14. Da-59271

    15. Ms-26261

    16. Cs-0018540

    17. 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl Benzoate

    18. [(1s,5r,6s)-5-benzoyloxy-1,6-dihydroxy-2-oxo-cyclohex-3-en-1-yl]methyl Benzoate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 382.4 g/mol
    Molecular Formula C21H18O7
    XLogP31.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area110
    Heavy Atom Count28
    Formal Charge0
    Complexity616
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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