CAS 115956-07-5

1 2D Structure

CAS 115956-07-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,7R)-5-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-10-one

2.1.2 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?

2.1.3 InChI Key

NEDMCWSHHDYQAJ-VGKQMMLZSA-N

2.1.4 Canonical SMILES

C1C2CC3CC(CC1N3CC2=O)O

2.1.5 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. (2a,6a,8a,9ab)-hexahydro-8-hydroxy-2,6-methano-2h-quinolizin-3(4h)-one

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

4. (3s,7r)-5-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-10-one

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

6. Dtxsid90587390

7. Bcp11431

8. Zinc3777078

9. Akos006289237

10. Akos016009528

11. Akos025401437

12. Zinc100018631

13. Zinc100054775

14. Zinc100087333

15. Zinc110422426

16. Ac-1648

17. 956h075

18. Q-100999

19. (6r,9as)-8-hydroxyhexahydro-2h-2,6-methanoquinolizin-3(4h)-one

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

21. (2s,6r,8s,9as)-8-hydroxyhexahydro-2h-2,6-methanoquinolizin-3(4h)-one

22. (5s,6r,8s,9as)-8-hydroxyhexahydro-1h-2,6-methanoquinolizin-3(2h)-one

23. 2,6-methano-2h-quinolizin-3(4h)-one,hexahydro-8-hydroxy-, Stereoisomer

2.3 Create Date

2007-09-10

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅NO₂
Molecular Weight	181.23 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	181.110278721 g/mol
Monoisotopic Mass	181.110278721 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	237
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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