3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-4.1984 -1.8608 -1.0952 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 0.2988 -0.2816 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3498 0.5239 1.1643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 1.3824 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -1.6349 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -3.5483 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 0.5460 -0.4258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8363 0.3904 0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2203 -0.8293 -0.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7411 -0.5247 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 1.7612 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 1.5417 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 0.7366 0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1410 -0.6347 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8885 1.6319 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 -0.7043 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 0.1687 0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3122 1.2376 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 2.1838 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 2.5560 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1959 1.4571 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -2.9835 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 -3.6958 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -0.0561 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -1.3312 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 -1.5335 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -0.1904 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 2.3664 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 2.3364 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -1.1560 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 2.6338 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 1.2149 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -0.2874 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -1.6962 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -0.3721 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 2.3067 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 0.7895 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 1.1963 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 3.1235 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 1.5319 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 2.3968 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 3.3653 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 3.0114 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 2.1005 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 1.5734 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 2.4624 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 0.9261 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 -3.4802 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -4.7744 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -3.3849 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate
4.2 InChI
InChI=1S/C17H27Br2ClO3/c1-10(21)22-14-9-12(18)15(2,3)23-17(14,5)11-6-7-16(4,20)13(19)8-11/h11-14H,6-9H2,1-5H3/t11-,12+,13-,14+,16-,17+/m0/s1
4.3 InChIKey
PVGGMHHFCWKSQT-BUJMLFLGSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@H](C(O[C@]1(C)[C@H]2CC[C@]([C@H](C2)Br)(C)Cl)(C)C)Br
4.5 Isomeric SMILES
-
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)
