3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.0789 -1.3676 0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 -0.5359 -1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.4844 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -1.8307 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 2.1974 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 -0.1769 0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2272 -0.3652 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 1.0400 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 0.4892 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -0.8866 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 0.8570 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -1.6279 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 1.1376 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 -1.6734 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 0.3595 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 -1.0335 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 0.9907 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 -1.2327 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 0.0843 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 3.2939 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 -2.2034 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 -0.0760 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 1.9116 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 1.3013 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 1.0652 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7076 1.7517 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 0.7011 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9016 -1.7550 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0849 -1.5917 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -2.5303 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -2.7491 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8784 -0.6429 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1042 0.5199 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 3.3060 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 4.3148 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 2.9356 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 -2.9391 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -2.7362 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 -1.7095 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 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
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChI
InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1
4.3 InChIKey
DGFLRNOCLJGHLY-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC
4.5 Isomeric SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC
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)
