3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.9684 2.1832 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 0.3312 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 0.7335 2.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 0.7086 -2.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -4.0448 -1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 -4.2875 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 1.6235 0.7244 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8563 1.4093 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5773 0.1004 -0.1839 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3372 2.6540 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 0.5531 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -0.9487 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 -0.7413 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 2.1482 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -2.2891 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 2.5176 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 0.6265 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 1.9784 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 3.5605 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 0.7850 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 0.8428 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -0.3823 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -1.0331 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 -2.1737 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -0.5993 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -2.5444 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -3.7115 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 1.9398 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -0.3338 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 3.5023 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 3.0439 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 -1.5235 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.4135 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -2.1977 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 -3.0183 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 -2.6975 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0930 1.6791 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 2.7709 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 3.0853 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 4.1627 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8419 4.2717 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 1.1046 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 0.4731 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 -0.0666 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7826 1.0761 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 1.6840 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 -0.7056 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -3.0520 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -1.9085 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 0.1960 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 -1.4399 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -0.2625 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 -1.6987 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -2.8393 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 -4.7967 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 27 1 0 0 0 0
5 55 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 3 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 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
20 22 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 3 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
4.2 InChI
InChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25)/t19-,20-,21+/m1/s1
4.3 InChIKey
VCQNCKMTKVXQKA-NJYVYQBISA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)CC=C(C)CCC=C(C)CCC(=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)
