CAS No.: 98854-16-1 — (2S,3R,4S,5S,6R)-2-(Decylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (癸基-β-D-硫代吡喃葡萄糖苷)

1. Primary Information

English name:	(2S,3R,4S,5S,6R)-2-(Decylthio)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CAS No.:	98854-16-1
Molecular formula:	C₁₆H₃₂O₅S
Molecular weight:	336.5 g/mol
SMILES:	CCCCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	超纯，98%	960	-20℃	in stock	-
Kehua Intelligence	5g	超纯，98%	4000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 54 54 0 1 0 0 0 0 0999 V2000 -1.7741 -1.7382 0.4463 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.5507 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 -1.1725 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 1.6475 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -2.7171 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 3.2301 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 -0.6055 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5531 0.8426 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5070 -1.4598 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1753 1.3916 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1860 -0.7698 -0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9529 2.7935 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -0.6659 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.2198 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -0.3175 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -0.8359 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 0.0526 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -0.4720 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 0.4355 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4467 -0.0736 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6243 0.7822 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9667 0.3214 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 -0.6482 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 0.8930 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 -1.6480 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 1.4391 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -0.7259 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 3.5061 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 2.8010 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 0.3390 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -0.6015 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -1.2968 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.2287 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 0.6886 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -0.2180 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -1.8486 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -0.9193 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 1.0752 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 0.0965 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 -2.0938 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 1.6108 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -3.2400 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 -1.4876 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -0.5347 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 1.4559 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 0.4821 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4408 -0.1029 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 -1.1051 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 2.5882 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6639 0.7735 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 1.8231 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1826 -0.7054 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7698 0.9666 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 0.3575 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 0 0 0 0 5 9 1 0 0 0 0 5 42 1 0 0 0 0 6 12 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChI

InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-22-16-15(20)14(19)13(18)12(11-17)21-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16+/m1/s1

4.3 InChIKey

WXUWOACRYZHYQL-LJIZCISZSA-N

4.4 Canonical SMILES

CCCCCCCCCCSC1C(C(C(C(O1)CO)O)O)O

4.5 Isomeric SMILES

CCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)