CAS Registry Number®
1182-34-9
CAS Name
1,4-Dicaffeoylquinic acid
Molecular Formula
C25H24O12
Molecular Mass
516.45
Compound Properties
-
Melting Point (1)
224-226 °C
Source(s)
- (1) Alberti, Carlo G.; Gazzetta Chimica Italiana, (1956), 86, 250-9, CAplus
Other Names and Identifiers
InChI
InChI=1/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/t19-,20-,23-,25+/s2
InChIKey
InChIKey=IYXQRCXQQWUFQV-GWELMYFGNA-N
SMILES
O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@]2(C(O)=O)C[C@@H](O)[C@@H](OC(C=CC3=CC(O)=C(O)C=C3)=O)[C@H](O)C2
Canonical SMILES
O=C(OC1C(O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)(C(=O)O)CC1O)C=CC3=CC=C(O)C(O)=C3
Other Names for this Substance
- Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-, (1α,3R,4α,5R)-rel–
- Cinnamic acid, 3,4-dihydroxy-, 1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester
- Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,5-dihydroxy-, (1α,3α,4α,5β)-
- rel-(1α,3R,4α,5R)-1,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxycyclohexanecarboxylic acid
- 1,4-Dicaffeylquinic acid
- 1,4-Dicaffeoylquinic acid
Deleted or Replaced CAS Registry Numbers
102262-68-0, 1884-23-7, 15363-91-4
