3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.3638 -0.8446 -0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 1.6818 1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 2.2698 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -2.3720 -0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -1.1123 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -0.4987 0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.4210 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 0.4472 0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6703 0.3296 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 -0.0412 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 0.5091 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 1.5075 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 0.9616 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -1.3870 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.6196 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 -0.7269 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -1.7369 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -1.9155 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 1.6207 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 1.2474 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 -0.1719 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 2.9095 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -3.7178 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -0.3123 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 1.2590 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 -0.4305 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 -0.0611 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 0.1501 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 1.5462 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 1.3860 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 2.5151 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 1.4337 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 2.4015 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -2.7575 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -2.8297 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 -1.9233 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.0406 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 2.6737 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 1.9886 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 3.7414 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 2.2289 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 3.3101 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -3.9639 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -3.9338 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 -4.3666 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
7 8 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 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[(2R)-2-hydroxy-3-methoxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
4.2 InChI
InChI=1S/C17H22O6/c1-17(2,22-5)14(18)8-11-12(20-3)9-13-10(16(11)21-4)6-7-15(19)23-13/h6-7,9,14,18H,8H2,1-5H3/t14-/m1/s1
4.3 InChIKey
OWHTXFVUUCBRRM-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)OC
4.5 Isomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)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)
