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Also known as: 81058-27-7, (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl tris(2,2-dimethylpropanoate), Tetra-o-pivaloyl-alpha-d-glucopyranosyl bromide, [(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate, (2r,3r,4s,5r,6r)-2-bromo-6-(pivaloyloxymethyl)tetrahydro-2h-pyran-3,4,5-triyl tris(2,2-dimethylpropanoate), Mfcd08275217
Molecular Formula
C26H43BrO9
Molecular Weight
579.5  g/mol
InChI Key
BSDBCYHGMPHOAL-SFFUCWETSA-N

CAS 81058-27-7
1 2D Structure

CAS 81058-27-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
2.1.2 InChI
InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16+,17-,18+/m1/s1
2.1.3 InChI Key
BSDBCYHGMPHOAL-SFFUCWETSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(=O)OCC1C(C(C(C(O1)Br)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
2.1.5 Isomeric SMILES
CC(C)(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Br)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 81058-27-7

2. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate)

3. Tetra-o-pivaloyl-alpha-d-glucopyranosyl Bromide

4. [(2r,3r,4s,5r,6r)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

5. (2r,3r,4s,5r,6r)-2-bromo-6-(pivaloyloxymethyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate)

6. Mfcd08275217

7. Ec 686-241-8

8. 2,3,4,6-tetrakis-o-(2,2-dimethylpropanoyl)-alpha-d-glucopyranosyl Bromide

9. Schembl1039837

10. Dtxsid801020960

11. Amy39015

12. Akos024462364

13. Zinc100057578

14. Ac-26309

15. Bs-29473

16. Cs-0165066

17. F12912

18. 027t522

19. A864609

20. 2,3,4,6-tetra-o-pivaloylalpha-d-glucopyranosyl Bromide

21. 2,3,4,6-tetra-o-pivaloyl-alpha-d-gluco-pyranosyl Bromide

22. 1-bromo-1-deoxy-alpha-d-glucopyranose 2,3,4,6-tetrapivalate

23. 2,3,4,6-tetra-o-pivaloyl-alpha-d-glucopyranosyl Bromide, >=90% (tlc)

24. Alpha-d-glucopyranosyl Bromide, 2,3,4,6-tetrakis(2,2-dimethylpropanoate)

25. Tetra-o-pivaloyl-

26. A Inverted Exclamation Mark-d-glucopyranosyl Bromide

27. 2,3,4,6-tetra-o-pivaloyl-a-d-glucopyranosyl Bromide - Stabilised With Caco3

28. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyl Tris(2,2-dimethylpropanoate) (empagliflozin Impurity Pound(c)

29. (2r,3r,4s,5r,6r)-2-bromo-6-((pivaloyloxy)methyl)tetrahydro-2h-pyran-3,4,5-triyltris(2,2-dimethylpropanoate)

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 579.5 g/mol
Molecular Formula C26H43BrO9
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass578.20905 g/mol
Monoisotopic Mass578.20905 g/mol
Topological Polar Surface Area114 Ų
Heavy Atom Count36
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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