(4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

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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

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 Formula	C₁₃H₂₄O₅
Molecular Weight	260.33 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	260.16237386 g/mol
Monoisotopic Mass	260.16237386 g/mol
Topological Polar Surface Area	65 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1