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CAS 115956-07-5
PharmaCompass
  • Chemistry
CAS 115956-07-5
Also known as: 115956-07-5, Endo-8-hydroxyhexahydro-1h-2,6-methanoquinolizin-3(2h)-one, Endo-hexahydro-8-hydroxy-2,6-methano-2h-quinolizin-3(4h)-one, (2a,6a,8a,9ab)-hexahydro-8-hydroxy-2,6-methano-2h-quinolizin-3(4h)-one, Endo-hexahydro-8-hydroxy-2.6- methano-2h-quinolizin-3(4h)-one, Dtxsid90587390
Molecular Formula
C10H15NO2
Molecular Weight
181.235  g/mol
InChI Key
NEDMCWSHHDYQAJ-VGKQMMLZSA-N

1 2D Structure

CAS 115956-07-5

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C10H15NO2/c12-9-3-7-1-6-2-8(4-9)11(7)5-10(6)13/h6-9,12H,1-5H2/t6?,7-,8+,9?
2.1.2 InChI Key
NEDMCWSHHDYQAJ-VGKQMMLZSA-N
2.1.3 Canonical SMILES
C1C2CC3CC(CC1N3CC2=O)O
2.1.4 Isomeric SMILES
C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 115956-07-5

2. Endo-8-hydroxyhexahydro-1h-2,6-methanoquinolizin-3(2h)-one

3. Endo-hexahydro-8-hydroxy-2,6-methano-2h-quinolizin-3(4h)-one

4. (2a,6a,8a,9ab)-hexahydro-8-hydroxy-2,6-methano-2h-quinolizin-3(4h)-one

5. Endo-hexahydro-8-hydroxy-2.6- Methano-2h-quinolizin-3(4h)-one

6. Dtxsid90587390

7. Zinc3777078

8. Fch861568

9. Akos006289237

10. Akos016009528

11. Akos025401437

12. Zinc100018631

13. Zinc100054775

14. Zinc100087333

15. Zinc110422426

16. Ac-1648

17. Ak-50658

18. Bc226571

19. Bg00910046

20. Bg01506003

21. St24046680

22. 956h075

23. C-34979

24. Q-100999

25. (6r,9as)-8-hydroxyhexahydro-2h-2,6-methanoquinolizin-3(4h)-one

26. (2s,6r,8s,9as)-8-hydroxyhexahydro-2h-2,6-methanoquinolizin-3(4h)-one

27. (1r,3r,5r,7s)-5-hydroxy-8-azatricyclo[5.3.1.0(3),?]undecan-10-one

28. (1s,3r,5s,7s)-5-hydroxy-8-azatricyclo[5.3.1.0(3),?]undecan-10-one

29. (3r,5r,7s)-5-hydroxy-8-azatricyclo[5.3.1.0(3),?]undecan-10-one

2.3 Create Date
2007-09-10
3 Chemical and Physical Properties
Molecular Weight 181.235 g/mol
Molecular Formula C10H15NO2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass181.11 g/mol
Monoisotopic Mass181.11 g/mol
Topological Polar Surface Area40.5 A^2
Heavy Atom Count13
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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