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    CAS 124655-09-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 124655-09-0, Tert-butyl (3r,5s)-6-hydroxy-3,5-o-isopropylidene-3,5-dihydroxyhexanoate, Tert-butyl 2-[(4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate, Tert-butyl 2-((4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, (4r-cis)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid-1,1-dimethyethyl ester, 611205-80-2
    Molecular Formula
    C13H24O5
    Molecular Weight
    260.33  g/mol
    InChI Key
    CFRUAOXMCVQMFP-ZJUUUORDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
    2.1.2 InChI
    InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1
    2.1.3 InChI Key
    CFRUAOXMCVQMFP-ZJUUUORDSA-N
    2.1.4 Canonical SMILES
    CC1(OC(CC(O1)CO)CC(=O)OC(C)(C)C)C
    2.1.5 Isomeric SMILES
    CC1(O[C@H](C[C@H](O1)CO)CC(=O)OC(C)(C)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 124655-09-0

    2. Tert-butyl (3r,5s)-6-hydroxy-3,5-o-isopropylidene-3,5-dihydroxyhexanoate

    3. Tert-butyl 2-[(4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    4. Tert-butyl 2-((4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

    5. (4r-cis)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid-1,1-dimethyethyl Ester

    6. 611205-80-2

    7. (4r,6s)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

    8. Erythro-hexonic Acid, 2,4-dideoxy-3,5-o-(1-methylethylidene)-, 1,1-dimethylethyl Ester

    9. Mfcd08063915

    10. Ec 432-960-5

    11. Schembl247199

    12. Amy4155

    13. Dtxsid50431244

    14. Zinc22001527

    15. Akos015841510

    16. Akos015904380

    17. Ac-1298

    18. Cs-w019118

    19. D-erythro-hexanoic Acid 2,4-dideoxy-3,5-o-(1-methylethylidene)-1,1-dimethylethylester

    20. D-erythro-hexonic Acid, 2,4-dideoxy-3,5-o-(1-methylethylidene)-, 1,1-dimethylethyl Ester

    21. As-15032

    22. B4214

    23. O12099

    24. 655h090

    25. A805270

    26. Q-102784

    27. T-butyl-(3r,5s)-6-hydroxy3,5-o-isopropylidene3,5-dihydroxyhexanoate

    28. Tert-butyl (3r,5s)-6-hydroxy-3,5-o-iso-propylidene-3,5-dihydroxyhexanoate

    29. Tert-butyl (4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

    30. Tert-butyl 2,4-dideoxy-3,5-o-(1-methylethylidene)-d-erythro-hexonate

    31. Tert-butyl(3r,5s)-6-hydroxy-3,5-o-isopropylidene-3,5-dihydroxyhexanoate

    32. ((4r,6s)-6-hydroxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic Acid T-butyl Ester

    33. ((4r,6s)-6-hydroxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl)acetic Acid Tert-butyl Ester

    34. (3r,5s)-3,5-[isopropylidenebis(oxy)]-6-hydroxyhexanoic Acid Tert-butyl Ester

    35. (4r Cis)-1,1-dimethylethyl 6-hydroxymethyl-2,2-dimethyl -1,3-dioxane-4-acetate

    36. (4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

    37. (4r-cis)-1,1-dimethylethyl 6-hydroxymethyl-2,2 Dimethyl-1,3- Dioxane-4-acetate

    38. (4r-cis)-1,1-dimethylethyl 6-hydroxymethyl-2,2-dimethyl-1,3- Dioxane-4-acetate

    39. (4r-cis)-1,1-dimethylethyl 6-hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetate

    40. (4r-cis)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid, 1,1dimethylethyl Ester

    41. (4r-cis)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid, 1,1-dimethylethyl Ester

    42. 2-[(4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Tert-butyl Ester

    43. Tert-butyl [(4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-yl]acetate

    44. Tert-butyl-2-[(4r,6s)-6-hydroxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl]acetate

    45. (4r-cis)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid, 1,1-dimethylethyl Ester

    46. 2-[(4r,6s)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid Tert-butyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 260.33 g/mol
    Molecular Formula C13H24O5
    XLogP31
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass260.16237386 g/mol
    Monoisotopic Mass260.16237386 g/mol
    Topological Polar Surface Area65 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity292
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1