3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.3816 -3.8938 0.5614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.3935 -0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -0.5431 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 2.1759 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 1.4879 1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 3.4657 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 0.2686 -2.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 1.9537 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 0.0676 -0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4135 -0.2370 0.5252 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3729 1.6116 -0.3199 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0483 1.2594 0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3267 2.1122 0.6890 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6310 -0.6113 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 -0.4172 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -1.1518 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -1.0258 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -2.1202 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -1.8678 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 -2.9624 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -2.8361 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -1.6998 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9998 -0.7229 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.6500 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 -1.1963 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 1.5496 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2629 -0.2969 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 1.0760 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 1.5387 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4973 2.7590 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 2.0040 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 1.5761 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 2.1290 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 -1.6744 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 -0.1448 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 -0.2201 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 -1.4888 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 1.8933 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 2.4407 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 3.4920 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 -0.2785 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -2.2446 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8750 -0.0566 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 -3.7116 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -2.6632 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 -1.3462 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 1.0349 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -2.2609 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 2.6179 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 -0.7069 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8028 1.0204 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5234 0.8770 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2370 2.4780 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6783 3.2959 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 3.4588 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
7 15 1 0 0 0 0
7 43 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
4.2 InChI
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
4.3 InChIKey
MCIACXAZCBVDEE-CUUWFGFTSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl
4.5 Isomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl
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)
