Octyl 2,3,4,6-tetra-O-acetyl-b-D-thioglucopyranoside

Catalog	DGS85618264
CAS	85618-26-4
Structure
Synonyms	Octyl 1-thio-b-D-glucopyranoside tetraacetate
IUPAC Name	[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
Molecular Weight	476.58
Molecular Formula	C22H36O9S
InChI	InChI=1S/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChI Key	XIROMIKWUKFPAA-BDHVOXNPSA-N
Boiling Point	526.1±50.0 °C (Predicted)
Melting Point	63-64 °C
Purity	≥98%
Density	1.17±0.1 g/cm³ (Predicted)
Appearance	White solid
Complexity	625
Exact Mass	476.20800390
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
MDL Number	MFCD04039659
Monoisotopic Mass	476.20800390
Rotatable Bond Count	17
Topological Polar Surface Area	140 Ų