AG00AP45

19870-46-3 | Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-

AG00AP45

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CAS Number	19870-46-3
Catalog Number	AG00AP45(AGN-PC-0QQ2EC)
Chemical Name	Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-
IUPAC Name	(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-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(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChI Key	YDDUMTOHNYZQPO-PSEXTPKNSA-N
MDL Number	MFCD13196505
Molecular Formula	C25H24O12
Molecular Weight	516.4509
SMILES	O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@]2(C(O)=O)C[C@@H](OC(C=CC3=CC(O)=C(O)C=C3)=O)[C@H](O)[C@H](O)C2
Synonyms	1,3-dicaffeoylquinic acid, 19870-46-3, 1,3-Dicaffeoylquinic acid, 1,3-O-Dicaffeoylquinic acid, Cynarin, 1,5-Dicaffeoylquinic acid, Cynarine, 1,3-di-O-Caffeoylquinic acid, 1,5-di-O-Caffeoylquinic acid, 30964-13-7, (1S,3R,4R,5R)-1,3-Bis[3-(3,4-dihydroxyphenyl)acryloyloxy]-4,5-dihydroxycyclohexanecarboxylic acid, (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid, AC1O6FEM, 1,5-Dicaffeoylquinic-acid, 1,3-Dicaffeoyl quinic acid, 1,5-Dicaffeoylquinic acid?, 1,5-DCQA, CHEMBL478574, 1,5-O-trans-dicaffeoylquinic acid, HY-N1412, 0210AB, MFCD13196505, ZINC14966421, AKOS016011057, AC-6022, CS-6268, MCULE-7490495386, AJ-65522, AK119814, AX8245230, 1,5-Dicaffeoylquinic acid, >=98% (HPLC), 1,5-Dicaffeoylquinic acid, analytical standard, 870D463, A820670, BRD-K53083666-001-01-0, (1S,3R,4R,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid, (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-1,3-bis[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]-4,5-bis(oxidanyl)cyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-, NCGC00380583-01!(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid, Cinarine, Listrocol, Plemocil, Nivellipid, Phemocil, Cinarin, Cynarin(e), Cynarine [INN], 1,5-Dicaffeoylqunic acid, D0KN2M, UNII-85D81U9JAV, Quinic acid 1,5-dicaffeic ester, C25H24O12, ACN-035797, CID6474640, C25-H24-O12, Caffeic acid 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate),

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-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number