AG002K93

20943-16-2 | 3-Acetyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one

AG002K93

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CAS Number	20943-16-2
Catalog Number	AG002K93(AGN-PC-0QWROP)
Chemical Name	3-Acetyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one
IUPAC Name	3-acetyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
InChI	InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1
InChI Key	KYVGMGQCZKBVDT-OWVAZHOYSA-N
MDL Number	MFCD00037378
Molecular Formula	C17H18O9
Molecular Weight	366.3194
SMILES	CC(=O)C1=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC1=O
Synonyms	20943-16-2, 3-Acetylumbelliferyl beta-D-glucopyranoside, 3-Acetylumbelliferyl b-D-glucopyranoside, CHEBI:53111, 3-acetyl-7-beta-D-glucopyranosyloxycoumarin, 3-acetyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside, Epitope ID:112871, BICL4231, SCHEMBL2544091, CTK8F4931, DTXSID50585059, MFCD00037378, ZINC25758022, 3-Acetylumbelliferyl |A-D-glucopyranoside, 3-Acetylumbelliferylbeta-D-glucopyranoside, 3-Acetyl-7-coumarinyl-|A-D-glucopyranoside, FT-0772136, 3-Acetyl-7-(|A-D-glucopyranosyloxy)coumarin, 943A162, C-46756, 3-Acetylumbelliferyl beta-D-glucopyranoside, >=95%, W-201828, 3-Acetylumbelliferyl beta-D-glucopyranoside, Min. 98%, 3-Acetyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside, 2H-1-Benzopyran-2-one, 3-acetyl-7-(beta-D-glucopyranosyloxy)-, 3-acetyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one, 3-acetyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one,

Complexity	589
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	366.095g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	366.322g/mol
Monoisotopic Mass	366.095g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	143A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.8

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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