1,4-Dicaffeoylquinic acid
C25H24O12
1182-34-9 Copyright (C) 2025 ACS
 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6365    2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    5.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867    6.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1541    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1541    4.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4878    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4878    2.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4899    4.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4899    7.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531    2.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1531    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4867    4.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8205    2.6268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8205    4.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5499    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    7.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    8.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4889    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8225    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4889    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1561    4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8225    7.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1561    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 20  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  3  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 20  6  1  6  0  0  0
 23  9  1  1  0  0  0
 24 10  1  6  0  0  0
 11 12  1  0  0  0  0
 25 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  3  0  0  0
 15 32  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 18 35  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <cas.rn>
1182-34-9

> <ca.index.name>
Cyclohexanecarboxylic acid, 1,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-, (1α,3R,4α,5R)-rel-

> <molecular.formula>
C25H24O12

> <smiles.canonical>
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

> <smiles.isomeric>
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

> <molecular.weight>
516.45

> <melting.point.experimental>
225-227 °C    Solvent: Acetic acid 55%

> <boiling.point.predicted>
843.355±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.645±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.737±0.50    Most Acidic Temp: 25 °C

$$$$
