AG002KZE

21082-33-7 | β-D-Glucopyranoside, 3-hydroxy-5-methylphenyl

AG002KZE

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CAS Number	21082-33-7
Catalog Number	AG002KZE(AGN-PC-0QXKTN)
Chemical Name	β-D-Glucopyranoside, 3-hydroxy-5-methylphenyl
IUPAC Name	(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
InChI	InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13?/m1/s1
InChI Key	YTXIGTCAQNODGD-HENWMNBSSA-N
MDL Number	MFCD06794970
Molecular Formula	C13H18O7
Molecular Weight	286.2778
SMILES	O[C@H]1C(OC2=CC(C)=CC(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O
Synonyms	21082-33-7, (3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, ORCINOLGLUCOSIDE, Orcinol-glucosid, AK101236, 3-Hydroxy-5-methylphenyl D-glucopyranoside, SCHEMBL17926358, CTK8B8440, DTXSID40743247, (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol, ANW-60372, AX8232775, TC-149117, FT-0771092, Sakakin, Orcinol glucoside, ACN-035629,

Complexity	313
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	286.105g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	286.28g/mol
Monoisotopic Mass	286.105g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	120A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-0.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

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