3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
4.0140 3.1025 0.0407 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 1.3875 -0.3021 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 -0.0224 -1.0546 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 -0.2487 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -1.7919 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -3.1999 1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 0.6256 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8195 0.8272 0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1634 -0.7482 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5082 1.7642 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 2.1984 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -0.9068 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 0.2137 -0.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9151 1.5732 -0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0533 -0.2037 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 2.3308 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 1.1701 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6382 0.7315 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 0.0590 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.3040 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.6230 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -2.9689 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -3.9660 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 0.6513 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -0.8560 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 1.8723 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 2.7242 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 3.0169 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 2.3485 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 -0.9287 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -1.8906 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 1.6696 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 3.2873 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 2.3652 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 1.2708 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 1.3652 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 1.0548 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -0.2997 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 0.2550 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -0.9594 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.7361 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -1.4081 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 -1.0978 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 -2.2746 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.2015 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 -0.9872 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -1.4245 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5054 -3.9494 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 -4.9623 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 -3.7433 -1.6325 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 8 1 0 0 0 0
4 15 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 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 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 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 21 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
[(1S,2S,4R,5R)-4-bromo-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate
4.2 InChI
InChI=1S/C17H27Br2ClO3/c1-10(21)22-12-9-16(4,20)14(19)8-11(12)17(5)7-6-13(18)15(2,3)23-17/h11-14H,6-9H2,1-5H3/t11-,12-,13-,14+,16+,17+/m0/s1
4.3 InChIKey
FLSDGNYXFPEZAL-WQAPVAGSSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@H]1[C@]2(CC[C@@H](C(O2)(C)C)Br)C)Br)(C)Cl
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)
