3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-3.7074 -1.1182 2.1587 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 1.0221 -0.3291 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 -0.3397 0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.7680 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -2.4439 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 0.3744 0.0478 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2791 0.1631 -0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2186 -0.4982 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9114 0.5324 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 0.0294 0.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3525 1.0462 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -0.1860 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 0.5598 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5371 -1.1777 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -1.3759 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 0.8446 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 -1.4835 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 2.2832 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 1.3738 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -1.5411 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8123 -0.5147 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 -0.4170 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 1.2383 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 1.0049 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 2.0699 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 1.1219 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3061 -1.7721 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -1.7940 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 -1.0171 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -2.1349 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.1475 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 -0.0521 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 1.6439 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0178 2.5025 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 3.2279 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 1.6160 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R)-4-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-5-methoxy-5-methylfuran-2-one
4.2 InChI
InChI=1S/C13H18BrClO3/c1-12(15)5-4-8(6-10(12)14)9-7-11(16)18-13(9,2)17-3/h7-8,10H,4-6H2,1-3H3/t8-,10-,12-,13+/m0/s1
4.3 InChIKey
HZRBFPFRPXJJQB-SKZLGDCLSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H](C[C@@H]1Br)C2=CC(=O)O[C@@]2(C)OC)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)
