Octyl D-glucuronide methyl ester

Catalog	DGS1423035408
CAS	1423035-40-8
Synonyms	Octyl-β-D-glucuronide methyl ester
IUPAC Name	methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
Molecular Weight	320.39
Molecular Formula	C15H28O7
InChI	InChI=1S/C15H28O7/c1-3-4-5-6-7-8-9-21-15-12(18)10(16)11(17)13(22-15)14(19)20-2/h10-13,15-18H,3-9H2,1-2H3/t10-,11-,12+,13-,15?/m0/s1
InChI Key	ACKBBJVQNULHIP-HXMBFPRCSA-N
Appearance	White to off-white crystalline powder
Complexity	323
Exact Mass	320.18350323
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isomeric SMILES	CCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)OC)O)O)O
MDL Number	MFCD15144894
Monoisotopic Mass	320.18350323
Rotatable Bond Count	10
Topological Polar Surface Area	105 Ų
XLogP3-AA	1.9