AG00723P

135970-30-8 | (2S,3S,4S,5R)-Benzyl 2,3,4,5-tetrahydroxy-6-oxohexanoate

AG00723P

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CAS Number	135970-30-8
Catalog Number	AG00723P(AGN-PC-0O193H)
Chemical Name	(2S,3S,4S,5R)-Benzyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
IUPAC Name	benzyl (3S,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
InChI	InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8?,9-,10-,11?,12?/m0/s1
InChI Key	MYEUFSLWFIOAGY-SJZSRGDHSA-N
MDL Number	MFCD09840019
Molecular Formula	C13H16O7
Molecular Weight	284.2619
SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](C(OCC1=CC=CC=C1)=O)O)O)O)O
Synonyms	Benzyl D-Glucuronate, 135970-30-8, Glucuronic Acid Benzyl Ester, Benzyl D-threo-hexopyranuronate, CTK8F1098, DTXSID10661803, D-Glucuronic Acid Phenylmethyl Ester, AKOS030241083, RT-011473, FT-0662811,

Complexity	329
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	284.09g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	284.264g/mol
Monoisotopic Mass	284.09g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	116A^2
Undefined Atom Stereocenter Count	3
Undefined Bond Stereocenter Count	0
XLogP3	-0.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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