3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-3.0889 0.3282 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -1.8497 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 0.5164 2.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -2.5529 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 0.1897 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 -1.0657 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -0.5910 1.0243 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8349 -0.5373 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -1.1251 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4827 0.4034 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 1.4701 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 0.0527 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 0.1499 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -0.2452 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -1.6807 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 1.7868 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 0.4290 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 2.4984 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 1.8231 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -1.0760 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 -1.9753 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -0.5681 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -1.6700 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.3488 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 1.6437 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 1.4322 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3325 0.9275 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0450 -0.0593 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 -0.8139 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 2.3134 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 -0.0966 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 3.5848 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 2.3932 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one
4.2 InChI
InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3
4.3 InChIKey
GFYSRANGENPXDF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC=C(C(=O)O1)C2C3=CC=CC=C3C(=O)O2)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)
