Octyl b-D-thiomaltopyranoside

Catalog	DGS148616915
CAS	148616-91-5
Structure
Synonyms	n-Octyl b-D-thiomaltoside; Octyl 4-O-a-D-glucopyranosyl-1-thio-b-D-glucopyranoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	470.58
Molecular Formula	C20H38O10S
InChI	InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChI Key	JHBBNAKIOKQRJS-NQXZFOFXSA-N
Boiling Point	706.4±60.0 °C (Predicted)
Purity	≥98%
Density	1.38±0.1 g/cm³ (Predicted)
Solubility	≥20% (in water at 0-5 °C)
Appearance	White to off-white powder
Complexity	501
Conductance	<40 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 8.5 mM (0.40%)
Exact Mass	470.21856858
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
MDL Number	MFCD09750647
Monoisotopic Mass	470.21856858
pH	5-8 (1% solution in water)
pKa	12.89±0.70 (Predicted)
Rotatable Bond Count	12
Topological Polar Surface Area	195 Ų
XLogP3-AA	0