3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-4.1019 -2.0998 1.0696 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 0.2177 0.3265 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 0.3790 -1.0365 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 1.3232 -0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -1.6843 -0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 2.5138 -1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 -3.6702 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 0.4288 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8055 0.3066 -0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4938 1.6747 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2610 -0.9513 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6845 -0.6764 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 1.5345 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 0.5752 -0.0947 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7354 1.4806 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 -0.7869 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7544 -0.8363 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 0.1037 -0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3461 1.0346 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 1.2134 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 2.2062 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 2.4257 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -3.0406 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -3.6720 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -0.0815 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 2.2034 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -1.5070 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 -0.4033 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 -1.6782 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 1.1823 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 2.5300 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 -1.2508 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -1.8240 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 -0.4808 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 -0.3774 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 0.9784 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 0.5327 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 2.1029 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.3156 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 0.6329 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 2.2181 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 3.1520 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 1.6069 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 2.4261 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 3.2254 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 2.8980 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 1.9085 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 2.0505 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -3.3372 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 -4.7596 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 -3.4135 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 10 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 11 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 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 16 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 32 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
[(2S,3S,5S)-5-bromo-2-[(1S,2S,4R,5R)-5-bromo-4-chloro-2-hydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate
4.2 InChI
InChI=1S/C17H27Br2ClO4/c1-9(21)23-14-7-12(18)15(2,3)24-17(14,5)10-6-13(19)16(4,20)8-11(10)22/h10-14,22H,6-8H2,1-5H3/t10-,11-,12-,13+,14-,16+,17-/m0/s1
4.3 InChIKey
ATUFLYZIGVYGQQ-NCIZBFQTSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@H](C(O[C@@]1(C)[C@H]2C[C@H]([C@](C[C@@H]2O)(C)Cl)Br)(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)
