3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
0.2999 -0.8136 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -2.7822 2.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 2.2731 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 3.0487 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 -0.3519 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2717 0.3619 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 0.5735 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -1.6710 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -2.7042 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 1.2371 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 1.8206 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 0.1300 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4202 0.1592 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 0.7685 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.9854 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -2.1626 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 -1.9625 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 0.5063 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 0.5225 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 1.8756 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 2.6469 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 1.6413 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 2.2293 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -4.0347 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 1.5035 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 2.2890 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -3.2973 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 -4.3272 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 -0.9696 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 0.9516 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3533 -0.7531 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8303 0.3060 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -0.5548 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -0.8076 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -1.2098 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 1.0831 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 1.2638 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 2.5586 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 3.6194 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -4.8273 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 2.3881 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 1.7543 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 0.6821 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 2.7782 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 3.0575 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 1.5197 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -3.5410 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -5.3588 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 -1.6336 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 -1.1085 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4030 -1.2964 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 2.0069 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 0.8329 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 0.3666 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -0.6076 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3603 -1.0124 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -1.6134 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 -0.5062 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 0.0527 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 1.2155 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 2.8360 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 3.0530 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 61 1 0 0 0 0
4 23 1 0 0 0 0
4 62 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 17 2 0 0 0 0
9 16 1 0 0 0 0
9 24 2 0 0 0 0
10 20 2 0 0 0 0
10 25 1 0 0 0 0
11 21 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
17 27 1 0 0 0 0
17 35 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 36 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
4.2 InChI
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
4.3 InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)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)
