3-O-Feruloylquinic acid

CAS	1899-29-2
Synonyms	5-Feruoylquinic acid
IUPAC Name	(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular Weight	368.34
Molecular Formula	C17H20O9
Canonical SMILES	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O
InChI	InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17-/m0/s1
InChI Key	RAGZUCNPTLULOL-ZLCRQKIYSA-N
Boiling Point	629.4±55.0 °C
Melting Point	196-197 °C
Purity	98%
Density	1.53±0.1 g/ml
pKa	3.91±0.50
Appearance	Solid