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1000304-40-4,MFCD11505102
Catalog No.:AA00008S
1000304-40-4 | 3-Azatricyclo[5.1.1.02,5]nonan-4-one, 6,8,8-trimethyl-, (1S,2S,5R,6S,7S)-
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Technical Information
Catalog Number:
AA00008S
Chemical Name:
3-Azatricyclo[5.1.1.02,5]nonan-4-one, 6,8,8-trimethyl-, (1S,2S,5R,6S,7S)-
CAS Number:
1000304-40-4
Molecular Formula:
C11H17NO
Molecular Weight:
179.2588
MDL Number:
MFCD11505102
IUPAC Name:
(1S,2S,5R,6S,7S)-6,8,8-trimethyl-3-azatricyclo[5.1.1.02,5]nonan-4-one
InChI:
InChI=1S/C11H17NO/c1-5-6-4-7(11(6,2)3)9-8(5)10(13)12-9/h5-9H,4H2,1-3H3,(H,12,13)/t5-,6-,7+,8+,9-/m0/s1
InChI Key:
DYJCUNKVHDGMKK-ABXGFROZSA-N
SMILES:
O=C1N[[email protected]@H]2[[email protected]]1[[email protected]@H](C)[[email protected]@H]1C[[email protected]]2C1(C)C
Properties
Computed Properties
 
Complexity:
284  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
179.131g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
179.263g/mol
Monoisotopic Mass:
179.131g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  

Synonyms
 
(1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.02,5]nonan-4-one 
1000304-40-4 
(1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one 
CTK3J8397 
DTXSID80653598 
FCH890837 
MFCD11505102 
ZINC32099127 
AKOS027384390 
OR307673 
T6103 
Literature
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