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CAS 582-52-5
Also known as: Diacetone-d-glucose, 79943-22-9, 582-52-5, (3as,5r,6r,6as)-5-((s)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol, (3as,5r,6r,6as)-5-[(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol, (3ar,5s,6as)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Molecular Formula
C12H20O6
Molecular Weight
260.28  g/mol
InChI Key
KEJGAYKWRDILTF-SVSWQMSJSA-N

1 2D Structure

CAS 582-52-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3aS,5R,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
2.1.2 InChI
InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m0/s1
2.1.3 InChI Key
KEJGAYKWRDILTF-SVSWQMSJSA-N
2.1.4 Canonical SMILES
CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C
2.1.5 Isomeric SMILES
CC1(OC[C@H](O1)[C@H]2[C@H]([C@H]3[C@@H](O2)OC(O3)(C)C)O)C
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 1,2-5,6-di-o-isopropylidene-d-glucofuranose

2. 1,2-5,6-di-o-isopropylidene-d-glucofuranose, Potassium Salt

3. Diacetone Glucose

2.2.2 Depositor-Supplied Synonyms

1. Diacetone-d-glucose

2. 79943-22-9

3. 582-52-5

4. (3as,5r,6r,6as)-5-((s)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol

5. (3as,5r,6r,6as)-5-[(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

6. (3ar,5s,6as)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

7. Diacetone-l-glucose

8. 1,2:5,6-di-o-isopropylidene-a-l-glucofuranose

9. 1,2:5,6-di-o-isopropylidene-a-d-glucofuranose

10. Schembl23511062

11. Mfcd00080779

12. Zinc22116666

13. Akos015924590

14. At13183

15. Cs-0343357

16. 1,2,5,6-di-o-isopropylidene-a-l-glucofuranose

17. 1,2:5,6-di-o-isopropylidene-alpha-l-glucofuranose?

18. 1-o,2-o:5-o,6-o-diisopropylidene-alpha-l-glucofuranose

19. 1,2,5,6-di-o-isopropylidene-

20. A Inverted Exclamation Mark-l-glucofuranose

21. (3as,5r,6r,6as)-5-((s)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-6-ol

22. (3as,5r,6r,6as)-5-[(4s)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2h-furo[2,3-d][1,3]dioxol-6-ol

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 260.28 g/mol
Molecular Formula C12H20O6
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass260.12598835 g/mol
Monoisotopic Mass260.12598835 g/mol
Topological Polar Surface Area66.4 Ų
Heavy Atom Count18
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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