Isosorbide Dimethyl Ether

Synopsis, Chemistry

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Also known as: 5306-85-4, Isosorbide dimethyl ether, (3r,3ar,6s,6ar)-3,6-dimethoxyhexahydrofuro[3,2-b]furan, 2,5-dimethylisosorbide, 1,4:3,6-dianhydro-2,5-di-o-methyl-d-glucitol, (3s,3ar,6r,6ar)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

Molecular Formula

C₈H₁₄O₄

Molecular Weight

174.19 g/mol

InChI Key

MEJYDZQQVZJMPP-ULAWRXDQSA-N

FDA UNII

SA6A6V432S

1 2D Structure

Isosorbide Dimethyl Ether

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

2.1.2 InChI

InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1

2.1.3 InChI Key

MEJYDZQQVZJMPP-ULAWRXDQSA-N

2.1.4 Canonical SMILES

COC1COC2C1OCC2OC

2.1.5 Isomeric SMILES

CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC

2.2 Other Identifiers

2.2.1 UNII

SA6A6V432S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,5-dimethylisosorbide

2. 2,5-o-dimethylisosorbide

3. Arlasolve Dmi

2.3.2 Depositor-Supplied Synonyms

1. 5306-85-4

2. Isosorbide Dimethyl Ether

3. (3r,3ar,6s,6ar)-3,6-dimethoxyhexahydrofuro[3,2-b]furan

4. 2,5-dimethylisosorbide

5. 1,4:3,6-dianhydro-2,5-di-o-methyl-d-glucitol

6. (3s,3ar,6r,6ar)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

7. Sa6a6v432s

8. D-glucitol, 1,4:3,6-dianhydro-2,5-di-o-methyl-

9. Nsc-40727

10. Nsc-44695

11. (3r,3ar,6s,6ar)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan

12. Dimethyl Isosorbide Ether

13. Unii-sa6a6v432s

14. Mfcd00064828

15. 2,5-di-o-methyl-1,4:3,6-dianhydro-d-glucitol

16. Einecs 226-159-8

17. Nsc 40727

18. Nsc 44695

19. Isosorbide, Dimethyl Ether

20. Sorbitol, 1,4:3,6-dianhydro-2,5-di-o-methyl-

21. Schembl301881

22. Glucitol, 1,4:3,6-dianhydro-2,5-di-o-methyl-, D-

23. Dimethyl Isosorbide [ii]

24. Isosorbide Dimethyl Ether, 98%

25. Dimethyl Isosorbide [inci]

26. Dtxsid201019399

27. Nsc40727

28. Nsc44695

29. Zinc1849546

30. Ac8407

31. Akos016010544

32. As-17682

33. Cs-0144267

34. I0390

35. D-glucitol, 1,4:3,6-dianhydro-2,5-di-o-methyl

36. Q5807233

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄O₄
Molecular Weight	174.19 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	174.08920892 g/mol
Monoisotopic Mass	174.08920892 g/mol
Topological Polar Surface Area	36.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	143
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