Octyl 4-O-(b-D-galactopyranosyl)-b-D-glucopyranoside

Catalog	DGS74513170
CAS	74513-17-0
Structure
Synonyms	Octyl b-D-lactoside
IUPAC Name	(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	454.51
Molecular Formula	C20H38O11
InChI	InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-17(27)15(25)18(12(10-22)30-19)31-20-16(26)14(24)13(23)11(9-21)29-20/h11-27H,2-10H2,1H3/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChI Key	MASIZQYHVMQQKI-YAIANMIZSA-N
Melting Point	185-187 °C
Purity	≥98%
Appearance	White to off-white powder
Complexity	496
Exact Mass	454.24141202
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCO[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	MFCD01320447
Monoisotopic Mass	454.24141202
Rotatable Bond Count	12
Topological Polar Surface Area	179 Ų
XLogP3-AA	-0.8