Cryptochlorogenic Acid

Catalog	BBC905997
CAS	905-99-7
Structure
Synonyms	3,4-Dihydroxycinnamic acid 4-carboxy-2,4,6-trihydroxycyclohexyl ester
IUPAC Name	(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
Molecular Weight	354.31
Molecular Formula	C16H18O9
Canonical SMILES	C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1
InChI Key	GYFFKZTYYAFCTR-AVXJPILUSA-N
Purity	98%
Density	1.65 g/ml
Appearance	White solid
pKa	4.07±0.50