3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
3.3866 -0.7108 2.4097 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 0.6678 -0.4913 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 0.1277 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 1.9788 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -2.1133 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 0.4901 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0740 -0.0655 -0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9613 -0.2118 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 0.2592 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 0.1929 0.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2265 0.6530 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 0.0444 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 0.9783 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2235 -1.5537 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.1973 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 1.6139 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 -1.1538 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 1.5695 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 0.0504 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -1.3023 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 0.8516 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 -0.7887 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 1.2577 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 0.4485 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 1.7407 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -2.0681 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 -1.6732 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 -2.0926 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 -2.0845 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 2.1955 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5365 2.3016 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 0.8568 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 2.7495 -0.4606 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 33 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 18 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 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 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 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S)-4-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-5-hydroxy-5-methylfuran-2-one
4.2 InChI
InChI=1S/C12H16BrClO3/c1-11(14)4-3-7(5-9(11)13)8-6-10(15)17-12(8,2)16/h6-7,9,16H,3-5H2,1-2H3/t7-,9-,11-,12+/m1/s1
4.3 InChIKey
ARPGIRZFNMNODV-QNKRVWAESA-N
4.4 Canonical SMILES
C[C@]1(CC[C@H](C[C@H]1Br)C2=CC(=O)O[C@]2(C)O)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)
