AG00IA84

57378-72-0 | Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-

AG00IA84

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CAS Number	57378-72-0
Catalog Number	AG00IA84(AGN-PC-0SNKF4)
Chemical Name	Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-
IUPAC Name	(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
InChI	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChI Key	UFCLZKMFXSILNL-RVXRWRFUSA-N
MDL Number	MFCD10566623
Molecular Formula	C25H24O12
Molecular Weight	516.4509
SMILES	O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2[C@H](OC(C=CC3=CC(O)=C(O)C=C3)=O)C[C@](C(O)=O)(O)C[C@H]2O
UNII	E57A0DKE0B
Synonyms	3,4-di-O-caffeoylquinic acid, 3,4-dicaffeoylquinic acid, 3,4-DICQA, isochlorogenic acid B, methyl 3,5-di-O-caffeoyl quinate, methyl-3,5-di-O-caffeoylquinate, Isochlorogenic acid C, 4,5-Dicaffeoylquinic acid, 57378-72-0, 4,5-Di-O-caffeoylquinic acid, UNII-E57A0DKE0B, E57A0DKE0B, 4,5-DCQA, CHEMBL177126, MFCD10566623, NSC-649410, 4,5-dicaffeoyl quinic acid, Isochlorogenic acid C(4,5), (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid, Isochlorogenic acid I, 3,4-di-O-caffeoylquinicacid, 3,4-DICQA, Isochlorogenic acid C(4,5'), 3,4-DCQA, AC1O6F93, SCHEMBL15396049, ACon1_000313, CHEBI:141136, HY-N0058, 9573AF, BDBM50056908, ZINC13556374, AKOS025402182, AC-6052, CS-3771, MCULE-3650380761, NCGC00180681-01, BC249075, 4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid, ST24047427, V1561, 378I720, Q-100399, 4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD), (1R,3R,4S,5R)-1,5-Dihydroxy-3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-cyclohexanecarboxylic acid, (1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid, (1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid, (1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid, (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid, (4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid, 3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid, 89886-30-6, Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-, Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-, NCGC00180681-02!(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid, IsochlorogenicacidC, 3,4-Dicaffeoylquinic acid, 4,5-Dicaffeoylquinicacid, 3,4-Di-O-Caffeoylquinic acid, 2-Acetylpyridine semicarbazone, 32451-88-0, Isochlorogenic acid C(4',5'), C25H24O12, NSC649410, ACN-046891, CID6474309, -1,5-Dihydroxy-3,4-bis[[3- -1-oxo-2-propenyl]oxy]-1-cyclohexanecarboxylicacid, (1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid,

Complexity	887
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	2
Exact Mass	516.127g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	516.455g/mol
Monoisotopic Mass	516.127g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	211A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number