3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
0.7864 -0.4374 -1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 -0.6979 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -3.2868 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 1.0822 -0.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 2.6572 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 -1.9568 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7713 -1.1630 -1.1346 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2672 -1.2276 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -1.9929 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 -0.4041 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 -0.1811 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 -1.3030 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 0.0034 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -0.5256 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 0.3637 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 0.3023 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 1.0978 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 0.5871 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 -0.5769 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 0.9661 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 0.1862 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 1.5339 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 1.7267 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9035 2.5470 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 0.6996 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -1.8463 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -2.4458 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -2.6305 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 -1.9589 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 0.9991 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 -3.7283 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 0.4582 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 -1.2207 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8898 1.1169 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 0.1560 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 2.1198 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 2.6794 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 2.8671 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 3.2319 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 1.3526 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 -0.3202 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8928 0.7496 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 3.0892 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 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 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol
4.2 InChI
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3
4.3 InChIKey
ZBTYHECJEINCMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C
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)
