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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

CAS 124655-09-0
1 2D Structure

CAS 124655-09-0

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

BUILDING BLOCK

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