3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
3.9804 2.2407 -0.4923 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -0.5155 0.8970 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -0.9271 0.4833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 0.5257 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.4255 -0.9192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8169 -0.0958 -0.9965 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5147 0.8569 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9648 -1.4063 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 -1.4040 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -0.4196 0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0062 0.5418 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.6985 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 0.6735 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -1.2427 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 -0.6558 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0113 0.8707 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.1814 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 1.0146 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 1.8855 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 -0.9155 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 1.4510 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 1.4947 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -1.0347 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -2.3837 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -2.2000 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4590 -1.7866 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 0.1064 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -2.2380 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 -2.3843 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -2.2223 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -0.6125 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 -1.3925 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 0.5632 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 1.9000 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 0.9049 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 0.5714 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 -0.5741 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 1.0011 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 1.1955 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 0.2058 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 1.9083 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 1.6576 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 2.2474 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 2.7158 -0.0796 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
(3S,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-BUONHZGMSA-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)
