(E,E)-3,5-Di-O-caffeoylquinic acid

CAS	89919-62-0
Structure
Synonyms	(-)-3,5-Dicaffeoyl quinic acid
IUPAC Name	(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
Molecular Weight	516.46
Molecular Formula	C25H24O12
Canonical SMILES	C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O
InChI	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChI Key	KRZBCHWVBQOTNZ-RDJMKVHDSA-N
Boiling Point	826.2±65.0 °C
Purity	98%
Density	1.64 g/ml
pKa	3.52±0.50
Appearance	Solid