CAS 81058-27-7

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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

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 Formula	C₂₆H₄₃BrO₉
Molecular Weight	579.5 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	578.20905 g/mol
Monoisotopic Mass	578.20905 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	824
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1