n-Octyl-d17-β-D-Glucopyranoside

Catalog	DGS129522812
CAS	129522-81-2
Structure
Synonyms	n-Octyl-d17-β-D-glucoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	309.5
Molecular Formula	C14D17H11O6
InChI	InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
InChI Key	HEGSGKPQLMEBJL-LNYSLXKBSA-N
Purity	≥97%
Solubility	≥10% (in water at 20 °C)
Complexity	250
Conductance	<40 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 18-20 mM (0.53%)
Exact Mass	309.29529329
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Monoisotopic Mass	309.29529329
pH	5-8 (1%solution in water)
Rotatable Bond Count	9
Topological Polar Surface Area	99.4 Ų
XLogP3-AA	1.4