3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
8.9797 3.9107 -0.2452 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 0.2362 -1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 -1.1248 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 -0.4536 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3950 3.1411 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6148 3.3227 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2691 3.2417 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4110 4.3323 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 1.9408 -0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0220 1.2035 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6892 0.9781 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2958 2.1775 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 0.2716 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 1.3719 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -0.5176 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -0.3633 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 0.5741 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4770 2.9367 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -2.2761 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -2.9112 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 -2.0587 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -2.8177 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 -1.5797 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -2.3605 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5351 1.6120 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 2.8914 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -2.2051 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 -1.0518 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5321 0.7194 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 -0.9676 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 -1.7484 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -4.2301 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -4.1365 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -1.4655 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -3.0974 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 -4.8427 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0835 5.3467 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 2.8885 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1288 1.5148 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 0.2483 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 2.7689 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 1.2262 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 2.1089 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -1.2120 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 0.6903 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -1.5426 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -2.7721 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4686 1.0566 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1641 1.8418 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1940 2.6697 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8785 3.4754 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 -1.1757 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9212 0.4270 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 1.2921 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 -0.4554 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 -1.8064 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -4.7948 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 -4.6267 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 -0.9593 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -2.4537 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -0.8801 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 -4.1552 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -2.6555 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -3.0587 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 -5.8693 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1770 3.6337 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0993 5.8155 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8043 6.0374 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4203 5.0375 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 26 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 66 1 0 0 0 0
6 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 32 2 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
22 33 1 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
24 31 2 0 0 0 0
24 35 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 36 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
4.2 InChI
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
4.3 InChIKey
BZCALJIHZVNMGJ-HSZRJFAPSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCCCS(=O)(=O)C
4.5 Isomeric SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C
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)
