Cynarin

CAS	30964-13-7
Structure
Synonyms	1,3-O-Dicaffeoylquinic acid
IUPAC Name	(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular Weight	516.45
Molecular Formula	C25H24O12
Canonical SMILES	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
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-RVXRWRFUSA-N
Boiling Point	819.9±65.0 °C
Melting Point	225-227 °C
Purity	98%
pKa	2.58±0.50
Appearance	Powder