3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-4.1987 -1.8602 1.0936 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 0.2947 0.2787 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 0.5261 -1.1660 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 1.3821 -0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 -1.6351 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 -3.5464 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 0.5451 0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8357 0.3911 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2205 -0.8308 0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7409 -0.5245 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 1.7623 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 1.5403 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 0.7379 -0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1407 -0.6337 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8871 1.6339 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -0.7072 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 0.1667 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3143 1.2353 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 2.1840 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 2.5530 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 1.4572 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -2.9806 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 -3.6913 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -0.0544 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 -1.3325 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -0.1905 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -1.5335 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 2.3359 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 2.3684 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 -1.1545 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 1.2179 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 2.6360 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -1.6993 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -0.2916 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 -0.3728 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 2.3046 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 0.7866 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 1.1930 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 2.3965 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 1.5336 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 3.1243 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 2.0962 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 3.0080 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 3.3627 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 1.5725 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 2.4629 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 0.9260 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 -3.3788 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -4.7700 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -3.4769 -2.3069 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
[(2S,3S,5S)-5-bromo-2-[(1R,3R,4R)-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+/m1/s1
4.3 InChIKey
PVGGMHHFCWKSQT-JQBKIFNJSA-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)
