Diacetone Fructose

Synopsis, Chemistry

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Also known as: Diacetonefructose, Diacetone-beta-d-fructose, 2,3:4,5-di-o-isopropylidene-?-d-fructopyranose, Mfcd00022183, Psicose diacetonide, ((3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methanol

Molecular Formula

C₁₂H₂₀O₆

Molecular Weight

260.28 g/mol

InChI Key

PSSHGMIAIUYOJF-UHFFFAOYSA-N

1 2D Structure

Diacetone Fructose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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

2.1.3 InChI Key

PSSHGMIAIUYOJF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Diacetonefructose

2. Diacetone-beta-d-fructose

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

4. Mfcd00022183

5. Psicose Diacetonide

6. ((3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-3ah-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methanol

7. Nsc407023

8. Di-o-isopropylidene-&beta

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

10. Schembl14302975

11. Stl452973

12. 205582-81-6

13. As-13121

14. Sy074091

15. Ft-0638057

16. 2,3:4,5-di-o-isopropylidene-

17. A-d-fructopyranose

18. A912144

19. Fructopyranose,3:4,5-di-o-isopropylidene-, .beta.-d-

20. Fructopyranose, 2,3:4,5-di-o-isopropylidene-, .beta.-d-

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

22. (2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methanol (non-preferred Name)

2.3 Create Date

2005-03-26

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	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1