CAS 2873-29-2

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Also known as: 2873-29-2, 3,4,6-tri-o-acetyl-d-glucal, (2r,3s,4r)-2-(acetoxymethyl)-3,4-dihydro-2h-pyran-3,4-diyl diacetate, 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol, Arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, triacetate, Tri-o-acetylglucal

Molecular Formula

C₁₂H₁₆O₇

Molecular Weight

272.25 g/mol

InChI Key

LLPWGHLVUPBSLP-UTUOFQBUSA-N

1 2D Structure

CAS 2873-29-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1

2.1.3 InChI Key

LLPWGHLVUPBSLP-UTUOFQBUSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H](C=CO1)OC(=O)C)OC(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol

2. 3,4,6-tri-o-acetyl-d-glucal

3. 3,4,6-tri-o-acetylglucal

2.2.2 Depositor-Supplied Synonyms

1. 2873-29-2

2. 3,4,6-tri-o-acetyl-d-glucal

3. (2r,3s,4r)-2-(acetoxymethyl)-3,4-dihydro-2h-pyran-3,4-diyl Diacetate

4. 3,4,6-tri-o-acetyl-1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol

5. Arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, Triacetate

6. Tri-o-acetylglucal

7. Mfcd00063253

8. Tri-o-acetyl-glucal

9. [(2r,3s,4r)-3,4-diacetyloxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

10. Schembl62522

11. Tri-o-acetyl-d-glucal, 98%

12. Zinc57063

13. 1,2-dideoxy-3,4,6-tri-o-acetyl-d-arabino-1-hexenopyranose

14. Hms1664n10

15. Ccg-42963

16. Akos015919129

17. Akos015924784

18. Ts-00913

19. Db-005260

20. Cs-0020143

21. T1596

22. A819567

23. Sr-01000632917-1

24. Q63409466

25. 3,4,6-tri-o-acetyl-1,5-anhydro-d-arabino-hex-1-enitol

26. D-arabino-hex-1-enitol, 1,5-anhydro-2-deoxy-, 3,4,6-triacetate

27. [(2r,3s,4r)-3,4-bis(acetyloxy)-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

28. [(2r,3s,4r)-3,4-diacetoxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate

29. 1,5-anhydro-2-deoxy-d-arabino-hex-1-enitol 3,4,6-tri-o-acetyl Ether

30. [(2r,3s,4r)-3,4-diacetoxy-3,4-dihydro-2h-pyran-2-yl]methyl Acetate;tri-o-acetyl-d-glucal

2.3 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₇
Molecular Weight	272.25 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	272.08960285 g/mol
Monoisotopic Mass	272.08960285 g/mol
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1