α-D-Glucopyranuronic Acid Methyl Ester 2,3,4-Tribenzoate 1-Methanesulfonate - CAS 503599-28-8

Catalog:	BB064473
Product Name:	α-D-Glucopyranuronic Acid Methyl Ester 2,3,4-Tribenzoate 1-Methanesulfonate
CAS:	503599-28-8
Synonyms:	alpha-d-glucopyranuronic acid methyl ester 2,3,4-tribenzoate 1-methanesulfonate; methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methylsulfonyloxyoxane-2-carboxylate; Mesyl 2-O,3-O,4-O-tribenzoyl-alpha-D-glucopyranosiduronic acid methyl ester

Technical Data

IUPAC Name:	methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methylsulfonyloxyoxane-2-carboxylate
Description:	α-D-Glucopyranuronic Acid Methyl Ester 2,3,4-Tribenzoate 1-Methanesulfonate is a reactant in organic synthesis. It is used in the preparation of novel quaternary glucuronyl reagent for preparation of tertiary amines.
Molecular Weight:	598.57
Molecular Formula:	C29H26O12S
Canonical SMILES:	COC(=O)C1C(C(C(C(O1)OS(=O)(=O)C)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI:	InChI=1S/C29H26O12S/c1-36-28(33)23-21(37-25(30)18-12-6-3-7-13-18)22(38-26(31)19-14-8-4-9-15-19)24(29(40-23)41-42(2,34)35)39-27(32)20-16-10-5-11-17-20/h3-17,21-24,29H,1-2H3/t21-,22-,23-,24+,29+/m0/s1
InChI Key:	KYVGRCQMYCSHFD-LDJGUTQZSA-N
Melting Point:	102-110ºC (dec.)
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Araya, I. & Akita, H. Heterocycles., 75, 1213 (2008).

Complexity:	1050
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	598.11449743
Formal Charge:	0
Heavy Atom Count:	42
Hydrogen Bond Acceptor Count:	12
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	598.11449743
Rotatable Bond Count:	13
Topological Polar Surface Area:	166Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2