3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.9224 -2.1288 0.7871 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 2.5300 0.5160 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 1.0815 -0.1451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -0.4316 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 -0.2251 -1.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9309 -0.5834 -0.8832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4236 -1.1922 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 1.2305 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 0.3805 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 0.6458 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9049 -0.8082 -0.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2912 1.5923 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -0.3465 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 0.4299 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 0.6428 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0860 -2.0399 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 0.9028 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 0.0553 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -1.7356 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 -0.3207 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -1.2270 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -2.2137 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 1.4308 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 1.9449 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 1.4137 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 0.0990 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -0.9522 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 1.5583 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 2.6323 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 1.2170 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -0.5078 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 0.5713 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -2.2531 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 -2.7517 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 -2.2654 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 0.6076 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 1.9676 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 0.3617 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 0.2643 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 0.9247 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -0.7479 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 -2.0749 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -1.7264 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -2.4934 1.3877 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,6R)-3-bromo-6-[(1R,3R,4R)-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-/m1/s1
4.3 InChIKey
FIHHUYBIKUKVFD-URFZWBKFSA-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)
