3-Cyclohexyl-1-propyl-β-D-maltoside

Catalog	DGS181135580
CAS	181135-58-0
Structure
Synonyms	3-Cyclohexylpropyl-4-O-(a-D-glucopyranosyl)-b-D-glucopyranoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(3-cyclohexylpropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	466.5
Molecular Formula	C21H38O11
InChI	InChI=1S/C21H38O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h11-28H,1-10H2/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
InChI Key	FDBLAHXBTQUZSM-ZESVGKPKSA-N
Boiling Point	704.6±60.0 °C (Predicted)
Purity	≥99%
Density	1.41±0.1 g/cm³ (Predicted)
Solubility	≥20% (in water at 20 °C)
Aggregation Number	~ 5
Complexity	546
Critical Micelle Concentration	(H2O) ~ 34.5 mM (1.6%)
Exact Mass	466.24141202
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	C1CCC(CC1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Monoisotopic Mass	466.24141202
pH	(1% solution in water)
pKa	12.82±0.70 (Predicted)
Rotatable Bond Count	9
Topological Polar Surface Area	179 Ų
XLogP3-AA	-0.7