1-Caffeoylquinic Acid

CAS	1241-87-8
Structure
Synonyms	3,4-Dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester
IUPAC Name	(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
Molecular Weight	354.31
Molecular Formula	C16H18O9
Canonical SMILES	C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
InChI Key	GWTUHAXUUFROTF-AVXJPILUSA-N
Purity	98%
pKa	2.94±0.50
Appearance	Yellow powder