CAS 136310-64-0

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Also known as: 136310-64-0, Scopine di(2-thienyl)glycolate, Scopine di(2-thienyl) glycolate, Scopine di(2-thienylglycolate), [(1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate, (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,2-di(2-thienyl)glycolate

Molecular Formula

C₁₈H₁₉NO₄S₂

Molecular Weight

377.5 g/mol

InChI Key

VPJFFOQGKSJBAY-UGTXJPTRSA-N

1 2D Structure

CAS 136310-64-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

2.1.2 InChI

InChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15-,16+

2.1.3 InChI Key

VPJFFOQGKSJBAY-UGTXJPTRSA-N

2.1.4 Canonical SMILES

CN1C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O

2.1.5 Isomeric SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136310-64-0

2. Scopine Di(2-thienyl)glycolate

3. Scopine Di(2-thienyl) Glycolate

4. Scopine Di(2-thienylglycolate)

5. [(1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

6. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,2-di(2-thienyl)glycolate

7. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

8. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

9. Scopinedi(2-thienyl)glycolate

10. Schembl9889327

11. Scopine Di-(2-thienyl)glycolate

12. Dtxsid601110074

13. Act04779

14. Mfcd09038796

15. Akos015920475

16. Zinc100012208

17. Zinc245190593

18. Ds-13309

19. Cs-0187628

20. Not Available;scopine Di(2-thienyl)glycolate

21. 310s640

22. A849914

23. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate

24. 2-thiopheneacetic Acid, Alpha-hydroxy-alpha-2-thienyl-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester

25. Rel-(1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NO₄S₂
Molecular Weight	377.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	377.07555043 g/mol
Monoisotopic Mass	377.07555043 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	527
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