3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
1.8541 -0.9351 1.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 -1.2400 -1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -0.0460 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 4.3012 1.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 4.2468 -0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 -1.5544 0.2986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8907 -1.6082 0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1204 -0.5545 -0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9439 -0.6989 0.2551 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5625 -2.7301 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 0.3490 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 0.3961 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -2.3561 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 1.3186 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 -2.6884 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 -2.2510 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -3.5370 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 -1.3685 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 -0.1731 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 1.0538 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 2.1943 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 1.3516 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 2.7128 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5321 3.8170 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 -2.5241 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 0.0342 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -1.3179 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -3.3529 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -3.3606 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 1.1648 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -1.7420 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -0.5861 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 1.9432 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 1.9867 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.7781 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 -0.7354 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -3.1380 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 -1.7072 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 -4.2960 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -2.9128 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 -4.0945 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -1.0889 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -1.9359 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 -0.3432 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 1.8786 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 3.0126 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 2.3233 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 0.6306 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 1.3935 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 3.1180 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 1.8988 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 5.0244 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 24 1 0 0 0 0
4 52 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 10 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 3 0 0 0
13 31 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 3 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[(1S,2R,5R,6R)-2,5-dihydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChI
InChI=1S/C19H28O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,15,17-18,20,23H,4,6-8,10H2,1-3H3,(H,21,22)/t15-,17-,18-,19+/m1/s1
4.3 InChIKey
AKBCBBUTZKOPGV-OWYHZJEWSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@]2([C@@H]([C@@H]1O)O2)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)
