Octyl D-Glucopyranoside

Catalog	DGS54549234
CAS	54549-23-4
Structure
Synonyms	D-Glucoside, octyl
IUPAC Name	(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
Molecular Weight	292.37
Molecular Formula	C14H28O6
Canonical SMILES	CCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
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
InChI Key	HEGSGKPQLMEBJL-RQICVUQASA-N
Boiling Point	454.11 °C at 760 mmHg (Predicted)
Melting Point	168.72 °C (Predicted)
Purity	≥98%
Density	1.19 g/cm3(Predicted)
Appearance	White to off-white powder
Complexity	250
EC Number	259-216-0
Exact Mass	292.18858861
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
MDL Number	MFCD00066073
Monoisotopic Mass	292.18858861
Rotatable Bond Count	9
Topological Polar Surface Area	99.4 Ų
XLogP3-AA	1.4