3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-4.1455 -2.3740 0.1021 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -0.8706 0.3705 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 0.8550 0.9552 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.8472 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 0.0277 0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7519 -0.2301 -0.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6011 -1.1141 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 1.3825 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 -1.5946 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 0.5062 0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0050 -0.8400 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5953 1.6330 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 0.7659 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -1.7703 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.6001 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5872 -0.1917 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 0.5557 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 1.8925 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 1.1201 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 0.0784 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6871 -1.3047 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2533 -2.0512 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 1.4631 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 2.1969 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -2.4217 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -1.6952 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 -0.8556 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 1.7305 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 2.6005 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -2.7171 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -1.8530 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -0.6551 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 -0.7762 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 0.8330 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 -0.6087 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 -0.1240 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 1.5623 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 0.2916 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 2.8581 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 1.7239 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5876 1.9853 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 1.9339 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 1.4408 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 0.2754 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,6S)-3-bromo-6-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
4.2 InChI
InChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)9-10/h10-12H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m0/s1
4.3 InChIKey
FIHHUYBIKUKVFD-XXUMUBMXSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@H](C(O1)(C)C)Br)[C@H]2CC[C@]([C@H](C2)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)
