CAS 582-52-5

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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 Formula	C₁₂H₂₀O₆
Molecular Weight	260.28 g/mol
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	260.12598835 g/mol
Monoisotopic Mass	260.12598835 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	342
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

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