3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
0.4371 4.3475 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -2.4626 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 -1.1825 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 4.4664 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 -3.0348 1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -3.9461 -0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 1.9996 -0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5723 1.5235 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 3.3350 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 2.3732 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 0.8276 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 3.8329 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 1.5825 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -0.5462 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 1.5809 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 0.1209 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 -1.1386 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -0.4077 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 0.9561 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -0.7043 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -0.3920 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -2.0649 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -2.5854 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 -2.4832 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8169 -1.7739 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 -4.2241 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 1.2541 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 2.3572 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 0.8268 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 3.4408 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 3.5279 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 2.0044 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -1.1344 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 2.6505 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 1.5276 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -0.3102 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 0.2697 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -2.1879 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1668 -3.1503 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 -2.8808 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -4.8046 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -4.8257 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 38 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one
4.2 InChI
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1
4.3 InChIKey
CMJGAYUQSLJSCR-ULIPXBITSA-N
4.4 Canonical SMILES
C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5
4.5 Isomeric SMILES
C1[C@@H](/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)O1)CC4=CC5=C(C=C4)OCO5
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)
