3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.0671 1.3032 -1.6542 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 -0.5319 -0.0997 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1444 -2.1032 1.1979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.7564 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 -2.2415 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 0.0190 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7633 -0.0867 0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2532 -1.3834 -0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6703 -0.9237 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 1.3081 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 0.8350 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.3685 0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1187 -1.0141 -0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7903 1.2527 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.3356 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 -0.5663 0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5250 0.7977 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 1.8892 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 1.3736 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 0.2831 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.5609 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -1.8611 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -0.5110 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -1.9432 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 1.9070 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 1.8671 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -1.5311 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 0.8688 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 2.2758 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -2.3592 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -0.8820 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -1.1563 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 1.8736 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 0.7120 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 0.4506 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 2.2686 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 1.4937 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 2.7457 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9341 0.6924 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 1.5177 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 2.3339 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 -0.1211 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 1.2718 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 -0.3549 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -2.6490 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
3 13 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,3R,4R)-4-bromo-3-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(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1
4.3 InChIKey
OVZBIWJSECOXAT-RWBGOSSDSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@@H](C[C@H]1Cl)[C@@]2([C@@H](C[C@H](C(O2)(C)C)Br)O)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)
