Methyl 6-O-(N-heptylcarbamoyl)-a-D-glucopyranoside

Catalog	DGS115457835
CAS	115457-83-5
Structure
Synonyms	6-O-(N-Heptylcarbamoyl)-methyl-a-D-glucopyranoside; HECAMEG
IUPAC Name	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
Molecular Weight	335.39
Molecular Formula	C15H29NO7
InChI	InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,14+/m1/s1
InChI Key	XPIVOYOQXKNYHA-RGDJUOJXSA-N
Melting Point	103-105 °C
Purity	≥98%
Density	1.229 g/cm³
Solubility	≥10% (in water at 0-5 °C)
Appearance	White crystalline powder
Aggregation Number	(H2O) ~ 92
Complexity	342
Conductance	<80 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 19.5 mM (0.65%)
EC Number	640-547-8
Exact Mass	335.19440226
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCNC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)O
MDL Number	MFCD00077425
Monoisotopic Mass	335.19440226
pH	5-9 (1% solution in water)
pKa	12.76±0.46 (Predicted)
Rotatable Bond Count	10
Topological Polar Surface Area	118 Ų
XLogP3-AA	0.7