3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.2139 1.4450 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 -2.6280 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 1.6484 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 1.7674 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 0.7322 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -0.6381 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 0.7491 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -0.7652 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 1.0445 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 1.3265 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -1.4132 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -1.2718 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -0.5217 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 1.5039 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 0.8566 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -1.1325 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 -0.3766 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 1.0865 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -3.4131 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -1.3363 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 0.6040 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 2.1270 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 0.6668 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 0.8988 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 2.4137 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 1.1535 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 -2.4876 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 2.5820 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 -2.2038 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -0.8245 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -3.2504 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -3.1860 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -4.4672 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
4.2 InChI
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
4.3 InChIKey
JSJIIHRNDMLJGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)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)
