3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
4.4759 -0.1761 -1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -1.3964 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 1.7299 2.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 3.0872 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 -1.1312 2.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 1.0472 -3.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 1.0609 1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4471 1.8818 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9747 -0.3371 1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8425 1.1003 -0.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3406 -1.0078 0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0149 1.8349 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 -2.3902 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 -2.7809 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -1.5859 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 -1.9997 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 -0.8463 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -1.2666 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -0.1161 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.4495 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1380 0.7224 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6008 0.3620 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5697 1.5228 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9950 1.1344 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 1.0083 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4831 2.1633 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 -0.2535 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 0.9388 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9235 -1.9176 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 2.8103 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 1.9714 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -2.0099 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 -3.2798 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -3.1946 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -3.5673 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 -0.7959 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -1.1631 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 -2.4137 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 -2.8031 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 -0.0476 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -0.4234 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 -1.6787 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -2.0720 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 0.7140 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 0.2561 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1131 1.7811 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 2.8506 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 -2.0137 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 -0.7779 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 -1.2977 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 1.0819 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8385 1.5534 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8922 -0.4812 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6875 0.0165 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 1.5311 -4.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5331 1.8347 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2664 2.3842 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0680 0.8511 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6725 1.9764 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3386 0.2911 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 46 1 0 0 0 0
4 8 1 0 0 0 0
4 47 1 0 0 0 0
5 9 1 0 0 0 0
5 48 1 0 0 0 0
6 12 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18?/m1/s1
4.3 InChIKey
PYIDGJJWBIBVIA-IHAUNJBESA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 Isomeric SMILES
CCCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
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)
