3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
2.0787 -0.3546 -1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -1.3105 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 2.3810 0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5499 3.5936 -1.9824 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 3.8273 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -0.7576 -0.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8554 -2.2487 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 0.0533 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 -0.4612 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 -2.5448 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.5105 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 1.8659 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -3.1432 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 0.9309 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -3.4497 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 -2.7564 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 -3.6027 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 3.2857 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -1.2577 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -0.4153 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8912 1.0921 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 1.6094 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -0.9593 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 3.1119 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -2.5866 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -2.8250 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0793 -0.3417 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 0.0400 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 -2.2657 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 1.1641 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 -4.5351 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 -3.1638 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 -0.9314 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -3.1731 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 -3.0198 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -2.7726 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -4.0373 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -4.3933 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9542 3.9633 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 3.4457 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 3.5644 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -0.8533 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 1.4266 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 1.5337 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 1.3392 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 1.2008 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -1.8968 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 -0.2499 2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -1.0946 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 4.5719 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 9 2 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 3 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 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 20 2 3 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[(1R)-1-hydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChI
InChI=1S/C19H26O5/c1-13(7-8-18(22)23)5-4-6-14(2)9-10-19(24)12-16(20)15(3)11-17(19)21/h5,9,11,24H,4,6-8,10,12H2,1-3H3,(H,22,23)/t19-/m1/s1
4.3 InChIKey
NUBNMOKMSXKSKF-LJQANCHMSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@](CC1=O)(CC=C(C)CCC=C(C)CCC(=O)O)O
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)
