3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
0.0144 -2.2441 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 0.0568 0.6376 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1932 1.3010 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 0.3771 -0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1386 1.5833 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 0.2846 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -0.8693 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 -1.1166 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 0.1118 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -0.9679 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 1.4833 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -0.2107 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 1.1390 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3963 2.1932 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 0.6162 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 1.8715 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 2.4466 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 0.4964 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -1.7530 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -0.7587 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 1.0093 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -0.1996 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.6825 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 -1.2866 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -0.7788 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 -1.8033 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 1.4196 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 1.5346 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 2.4309 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
4.2 InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
4.3 InChIKey
NFLGAXVYCFJBMK-BDAKNGLRSA-N
4.4 Canonical SMILES
CC1CCC(C(=O)C1)C(C)C
4.5 Isomeric SMILES
C[C@@H]1CC[C@H](C(=O)C1)C(C)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
