AG002OED

24512-63-8 | Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-

AG002OED

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CAS Number	24512-63-8
Catalog Number	AG002OED(AGN-PC-0R0CEN)
Chemical Name	Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
IUPAC Name	methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
InChI	InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
InChI Key	IBFYXTRXDNAPMM-BVTMAQQCSA-N
MDL Number	MFCD16036219
Molecular Formula	C17H24O10
Molecular Weight	388.3665
SMILES	OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
UNII	145295QLXY
Synonyms	geniposide, jasminoidin, Geniposide, 24512-63-8, UNII-145295QLXY, CHEBI:5299, 145295QLXY, Jasminoidin, AC1Q5YLZ, AC1L32UW, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-, Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-, GENIPOSID, CHEMBL462894, Geniposide, >=98% (HPLC), AOB5625, IBFYXTRXDNAPMM-BVTMAQQCSA-N, methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, ZINC3882101, MFCD16036219, s2411, AKOS025311228, AN-7590, MCULE-3871054229, NCGC00346662-04, CC-28950, cyclopenta(c)pyran-4-carboxylic acid, 1-(|A-d-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester,(1s,4as,7as)-, AB0109912, AB2000563, N1360, C09781, W-5601, AB01558902_03, C-21495, BRD-K57275767-001-03-2, 169799-41-1, 27745-20-6, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7aalpha))-, CYCLOPENTA[C]PYRAN-4-CARBOXYLICACID, 1-(B-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-,METHYL ESTER, (1S,4AS,7AS)-, methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, null, Galangin, AR-1I3212, CID107848, ACN-035765, C17-H24-O10, C007835, Geniposide, 98%, from Gardenia jasminoides J. Ellis - 100MG 100mg, 2851-82-3,

Complexity	617
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	388.137g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	388.369g/mol
Monoisotopic Mass	388.137g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	155A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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