3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
2.8910 -2.5187 0.4117 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -0.6718 -0.7781 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 1.9302 0.5982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 -0.3359 0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 0.8402 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7442 0.9577 0.0545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5116 0.5063 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -0.2129 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 1.3202 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 -0.6817 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0234 0.3126 0.8976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5479 -0.4148 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -0.7039 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 1.0799 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -0.3565 -0.7787 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9417 2.0406 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8587 -0.7606 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 -2.2334 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -0.0976 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.8051 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -0.4057 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 1.2932 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -1.1744 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 0.0784 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 0.7133 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 2.3634 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -0.0264 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 0.4888 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -1.2300 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 1.2665 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 1.7949 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -1.0206 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 2.9158 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 1.6635 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 2.4155 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 -1.5758 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 0.1600 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 -0.9373 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -2.6692 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -2.7196 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -2.4960 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 0.9558 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 -0.6168 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -0.1546 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 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,3S,4S)-4-bromo-3-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(3,17)12(18)9-10/h10-12H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1
4.3 InChIKey
FGWVVJIZZSRMKT-FUQNVFFISA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H](C(O1)(C)C)Br)[C@@H]2CC[C@]([C@H](C2)Cl)(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)
