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    Crystalline Lactonediol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 2,963Xls

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    2D Structure
    Also known as: 32233-40-2, (-)-corey lactone diol, Corey lactone diol, (-)-corey lactone, 54423-47-1, (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
    Molecular Formula
    C8H12O4
    Molecular Weight
    172.18  g/mol
    InChI Key
    VYTZWRCSPHQSFX-GBNDHIKLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
    2.1.2 InChI
    InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1
    2.1.3 InChI Key
    VYTZWRCSPHQSFX-GBNDHIKLSA-N
    2.1.4 Canonical SMILES
    C1C(C(C2C1OC(=O)C2)CO)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CO)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 32233-40-2

    2. (-)-corey Lactone Diol

    3. Corey Lactone Diol

    4. (-)-corey Lactone

    5. 54423-47-1

    6. (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

    7. (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-hexahydro-2h-cyclopenta[b]furan-2-one

    8. (+/-)-corey Lactone Diol

    9. L-corey Lactone

    10. Rel-coreylactonediol

    11. (-) Corey Lactone

    12. Corey Lactone

    13. Rel-corey Lactone Diol

    14. Schembl439263

    15. Lubiprostone Related Compound 6

    16. Dtxsid10369135

    17. Chebi:167719

    18. Zinc4261954

    19. Mfcd00075234

    20. S5335

    21. (1s,6s,5r,7r)-7-hydroxy-6-(hydroxymethyl)-2-oxabicyclo[3.3.0]octan-3-one

    22. Akos015900009

    23. Akos016015263

    24. Ac-6090

    25. Ccg-266367

    26. Cs-w008393

    27. Ds-5112

    28. Hy-w008393

    29. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

    30. (3ar,4s,5r,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

    31. H1418

    32. F20511

    33. 704c057

    34. J-501165

    35. (+/-)-(3a,4,5,6a)-5-hydroxy-4-(hydroxymethyl)hexahydro-2h-cyclopentafuran-2-one

    36. (3ar,4s, 5r,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

    37. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-hydroxymethyl-2h-cyclopenta[b]furan-2-one

    38. (3ar,4s,5r,6as)-(-)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one, 98%

    39. (3ar,4s,5r,6as)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]uran-2-one

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 172.18 g/mol
    Molecular Formula C8H12O4
    XLogP3-0.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass172.07355886 g/mol
    Monoisotopic Mass172.07355886 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity203
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1