3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.7670 -1.7472 -1.6132 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 0.6313 0.6860 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -0.8022 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 2.7106 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 0.6641 -0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0726 0.3473 -0.7088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2700 -0.5014 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 1.0040 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 0.0814 0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7636 -0.2291 -0.8779 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2532 1.2578 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 0.0755 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 1.5471 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -1.1685 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 -1.1140 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 1.2795 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 0.0167 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -1.9112 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -2.1417 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 1.5479 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 -1.4420 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -0.6533 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 0.1991 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2279 1.9030 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 0.6125 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 2.1704 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 1.4725 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 0.8036 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 -0.9361 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 0.1611 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6947 -1.9134 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 -0.8093 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 -1.5523 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 2.1067 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 -0.1739 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.2628 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4334 -2.2678 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 -2.7736 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -2.9462 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -2.5920 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 -1.6485 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 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 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 25 1 0 0 0 0
11 26 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
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethylpyran-3-one
4.2 InChI
InChI=1S/C15H22BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m0/s1
4.3 InChIKey
PXPRNVNJRBIVSF-LWWSYDQCSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H](C[C@@H]1Br)[C@@]2(C(=O)C=CC(O2)(C)C)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)
