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    CAS 204254-96-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 204254-96-6, (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate, Ethyl (3r,4s,5s)-4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate, Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate, Ethyl (1s,5r,6s)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate, (1s,5r,6s)-ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
    Molecular Formula
    C14H22O4
    Molecular Weight
    254.32  g/mol
    InChI Key
    XZXCGRFGEVXWIT-FRRDWIJNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
    2.1.2 InChI
    InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
    2.1.3 InChI Key
    XZXCGRFGEVXWIT-FRRDWIJNSA-N
    2.1.4 Canonical SMILES
    CCC(CC)OC1C=C(CC2C1O2)C(=O)OCC
    2.1.5 Isomeric SMILES
    CCC(CC)O[C@@H]1C=C(C[C@H]2[C@@H]1O2)C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 204254-96-6

    2. (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

    3. Ethyl (3r,4s,5s)-4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

    4. Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

    5. Ethyl (1s,5r,6s)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

    6. (1s,5r,6s)-ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

    7. Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo(4.1.0)hept-3-ene-3-carboxylate

    8. Ec 429-020-1

    9. Ethyl(3r,4s,5s)-4,5-epoxy-3-(1-ethyl-propoxy)-cyclohex-1-ene-1-carboxylate

    10. Dfo-5

    11. Amy334

    12. Schembl5182791

    13. Ethyl(3r,4s,5s)4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

    14. Dtxsid50942603

    15. Act03233

    16. Bcp11027

    17. Ac-417

    18. Mfcd08063944

    19. Zinc21999747

    20. Akos015895233

    21. Cs-0091283

    22. H10974

    23. 254e966

    24. (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3ene-3-carboxylate

    25. Ethyl (1s,5r,6s)-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

    26. Ethyl(1s,5r,6s)-5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

    27. (1alpha,6alpha)-5beta-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hepta-3-ene-3-carboxylic Acid Ethyl Ester

    28. (1s,5r,6s)-5-(1-ethyl-propoxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylic Acid Ethyl Ester

    29. 7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic Acid, 5-(1-ethylpropoxy)-, Ethyl Ester, (1s,5r,6s)-

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 254.32 g/mol
    Molecular Formula C14H22O4
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass254.15180918 g/mol
    Monoisotopic Mass254.15180918 g/mol
    Topological Polar Surface Area48.1 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity333
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1