CAS 20880-92-6

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Also known as: 20880-92-6, Diacetonefructose, Topiramate related compound a, Nsc 407023, 2,3:4,5-bis-o-(1-methylethylidene)-beta-d-fructopyranose, Sq9f5005s8

Molecular Formula

C₁₂H₂₀O₆

Molecular Weight

260.28 g/mol

InChI Key

PSSHGMIAIUYOJF-XBWDGYHZSA-N

FDA UNII

SQ9F5005S8

1 2D Structure

CAS 20880-92-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

2.1.2 InChI

InChI=1S/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1

2.1.3 InChI Key

PSSHGMIAIUYOJF-XBWDGYHZSA-N

2.1.4 Canonical SMILES

CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CO)C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CO)C

2.2 Other Identifiers

2.2.1 UNII

SQ9F5005S8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 20880-92-6

2. Diacetonefructose

3. Topiramate Related Compound A

4. Nsc 407023

5. 2,3:4,5-bis-o-(1-methylethylidene)-beta-d-fructopyranose

6. Sq9f5005s8

7. Nsc-407023

8. Diacetone-beta-d-fructose

9. [(1r,2r,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

10. [(1r,2s,6s,9r)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

11. 2,3,4,5-di-o-isopropylidene-beta-d-fructopyranose

12. Beta-d-fructopyranose, 2,3:4,5-bis-o-(1-methylethylidene)-

13. Mfcd00022183

14. D-fructopyranose Diacetonide

15. ((3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methanol

16. ((3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methanol

17. Topiramate Impurity A

18. 2,3:4,5-di-o-isopropylidene-?-d-fructopyranose

19. 2,3:4,5-di-o-isopropylidene-b-d-fructopyranose

20. Schembl607816

21. Unii-sq9f5005s8

22. .beta.-d-fructopyranose, 2,3:4,5-bis-o-(1-methylethylidene)-

23. Zinc5727805

24. Topiramate Related Compound A [usp]

25. Akos015901555

26. Bcp9000603

27. Cs-w012508

28. Ds-3293

29. Topiramate Related Compound A Rs [usp]

30. Bcp0726000040

31. Topiramate Related Compound A [usp-rs]

32. 880d926

33. Topiramate Related Compound A [usp Impurity]

34. 2,3:4,5-di-o-isopropylidene- Beta -d-fructopyranose

35. Q27289341

36. 2,3:4,5-di-o-isopropylidene-beta-d-fructopyranos, (-)-

37. 2,3:4,5-di-o-isopropylidene-.beta.-d-fructopyranose

38. 2,3:4,5-di-o-isopropylidene-.beta.-d-fructopyranos, (-)-

39. 2-o,3-o:4-o,5-o-bis(1-methylethylidene)-beta-d-fructopyranose

40. 2,3:4,5-bis-o-(1-methylethylidene)-.beta.-d-fructopyranose

41. Topiramate Related Compound A, United States Pharmacopeia (usp) Reference Standard

42. [(3as,5ar,8ar,8bs)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:3',5'-c]pyran-3a-yl]methanol

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₀O₆
Molecular Weight	260.28 g/mol
XLogP3	-0.3
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	355
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1