3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.2183 -1.7098 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 -2.7604 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 0.6806 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 0.4988 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5417 1.9240 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -0.3433 0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5720 -0.3401 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 2.5178 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 0.1405 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 1.6375 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 0.5236 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.7498 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 -0.1168 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -0.6816 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 -0.7385 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 0.7371 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 -0.2195 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 2.5697 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 1.9188 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 -0.1773 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8108 2.6544 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 3.5185 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 1.8785 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 1.9139 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 1.1645 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 -0.4757 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 0.9078 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -0.3525 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -1.7492 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 -0.5569 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -1.4740 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 1.4189 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 -0.3790 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
4.2 InChI
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
4.3 InChIKey
XYYAFLHHHZVPRN-GXTWGEPZSA-N
4.4 Canonical SMILES
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
4.5 Isomeric SMILES
CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
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)
