3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-3.6265 -0.6065 -2.2595 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 -0.5253 0.2420 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.1710 2.2574 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 0.9094 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -1.8020 1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 -0.1939 -0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7873 -0.0180 0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2345 -1.5475 0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6738 -1.2124 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 1.3213 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 0.9416 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.2949 0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1768 -0.8966 -0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8030 1.5687 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -1.6052 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 -0.4043 0.5168 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5470 -0.1035 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 1.4040 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 2.0534 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 0.5929 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 0.0245 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -2.3699 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 -1.7458 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -1.9631 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 1.3920 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 2.1587 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -1.7971 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 2.2062 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 2.1793 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 -2.5308 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -1.6417 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 -0.5095 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -0.6412 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 0.9374 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4401 -0.5223 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 2.1981 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 1.7954 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 0.5940 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 2.2238 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 3.0001 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 1.8096 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 -0.3048 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 1.3590 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 0.9710 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -2.6846 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 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
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-ol
4.2 InChI
InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1
4.3 InChIKey
ZAULPZAMCNCFDT-SYPGZIFDSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H](C[C@@H]1Br)[C@@]2([C@@H](C[C@H](C(O2)(C)C)Br)O)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)
