3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-4.3734 1.4038 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -2.1087 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 3.2474 -1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 0.3286 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 -2.3111 -2.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0637 1.4106 -1.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.0706 -0.6157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5276 0.3436 0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3250 -0.7149 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7566 -0.3698 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 0.8185 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 0.3277 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 -0.8785 1.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4129 1.4573 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 -0.2915 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 2.1814 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 0.6984 3.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -2.4028 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -0.3054 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 2.0550 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 -2.7814 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 0.3593 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8248 -4.2188 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 0.8927 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 0.7878 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 -0.4954 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 -0.5364 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -0.5336 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 0.5079 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 1.9164 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -0.6119 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 -0.8260 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 0.7532 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 1.7467 3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 0.6064 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 0.0781 4.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -2.7943 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -2.8454 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -2.7835 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 0.2122 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -1.3341 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 1.5233 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 3.0929 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 1.4003 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.1775 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 -4.2892 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 -4.7576 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 -4.6751 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6240 1.3231 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3687 1.2420 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8806 -0.2635 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 21 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 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
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
4.2 InChI
InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18+/m0/s1
4.3 InChIKey
MVCCWTMPDBIKCJ-QMHBMSAFSA-N
4.4 Canonical SMILES
CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C)C(C)CCCOC(=O)C
4.5 Isomeric SMILES
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C
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)
