3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
81 82 0 1 0 0 0 0 0999 V2000
3.1682 0.0819 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 -4.0320 0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.5351 -0.8804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6373 1.5667 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -0.6372 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 2.4549 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 4.3865 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1073 3.5008 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -1.4696 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 3.5375 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 1.2405 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9679 -1.7380 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 2.6673 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 -0.9550 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 1.8409 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 0.8870 1.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5537 5.3340 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -0.3569 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 -2.7670 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 -1.2229 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -1.3692 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 -2.2563 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 0.5002 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 -3.0258 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -0.8452 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.2650 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 -3.6030 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -0.3948 2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -2.5415 3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 0.2882 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -1.3422 -2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 2.1722 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 1.0697 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 -1.2899 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2305 -0.2826 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 2.9694 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 1.8253 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 4.9934 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3420 2.9989 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 4.1498 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 -2.4057 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.9590 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 4.2248 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 2.9266 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 1.6725 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 2.0328 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 0.5332 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.9824 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 3.2904 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 1.2619 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 2.5539 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8537 1.4404 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 4.7993 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 6.0284 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 5.9310 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -0.0494 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 -0.8836 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 -2.2390 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -1.7601 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 1.3914 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -0.0650 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 -0.1076 3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -1.6654 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 -0.0771 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 0.5671 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -4.3125 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -4.1772 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -2.9758 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.0128 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 0.4904 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 -0.9871 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 -2.1041 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 -3.6206 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 -2.1661 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 -0.4967 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 0.7183 -4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6683 1.0765 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -2.2346 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.6421 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 -0.9676 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -3.8846 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 81 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 24 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 25 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
4.2 InChI
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
4.3 InChIKey
GVJHHUAWPYXKBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)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)
