3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-4.0275 3.0658 -0.2460 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.5129 1.1028 -0.0078 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.1428 0.0138 0.9990 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -0.3506 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -1.8397 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 2.4243 1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 -3.3237 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 0.5672 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7779 0.7185 -0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2287 -0.8146 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5399 1.6956 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 2.0965 -0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6469 -0.9259 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 0.1835 0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9514 1.5518 0.3887 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9844 -0.3817 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 2.1497 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 0.9894 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5897 0.5447 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 -0.0413 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 -1.4367 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 -0.9175 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -3.0497 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -4.0222 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 0.6353 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -0.9765 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 1.7462 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 2.6696 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 2.8843 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 -0.8940 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -1.9169 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 1.7023 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 3.0995 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 2.1291 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5406 1.1523 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 0.8268 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 1.1690 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -0.4993 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 -1.0649 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 0.6296 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 0.1104 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 -1.5853 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 -1.1503 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -2.4039 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -0.1385 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 -1.3455 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 -1.7016 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 3.3189 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -4.1150 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -4.9929 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -3.6931 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 48 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate
4.2 InChI
InChI=1S/C17H27Br2ClO4/c1-9(21)23-11-8-16(4,20)13(19)6-10(11)17(5)14(22)7-12(18)15(2,3)24-17/h10-14,22H,6-8H2,1-5H3/t10-,11-,12-,13+,14-,16+,17-/m0/s1
4.3 InChIKey
TXUIEJDHDWIUIB-NCIZBFQTSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@H]1[C@]2([C@H](C[C@@H](C(O2)(C)C)Br)O)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)
