3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-0.1367 -0.5626 -1.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 1.5333 1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -1.7263 -0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9760 -1.2880 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 -2.3425 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -2.7637 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -0.2319 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -0.0940 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -0.6819 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -1.8580 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 1.0375 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 0.2004 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 -0.1294 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 1.5841 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 1.0010 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 1.1593 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.6826 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5361 1.5444 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 1.9358 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -2.1513 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 -0.8740 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 -3.2225 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -2.3472 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1022 -3.6665 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 -3.0579 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 -0.6250 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3859 0.6375 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -2.3193 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 -0.3456 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3696 -0.5756 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 2.4645 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 2.5603 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2641 2.0160 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 0.9776 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 2.6000 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 0.9533 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1945 1.3822 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 1.8587 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 1.6022 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 2.9940 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 2.3094 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 2 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 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 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
4.2 InChI
InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-11-15(18)10-13(3)16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3
4.3 InChIKey
OBBCGWKGCBJQIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1OC(C=C2)(C)CCC=C(C)C)O
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)
