Chicoric acid
C22H18O12
6537-80-0 Copyright (C) 2024 ACS
 34 35  0  0  1  0  0  0  0  0999 V2000
   10.6697    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  3  0  0  0
 15 18  2  3  0  0  0
 17 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 26  1  0  0  0  0
 20 32  1  0  0  0  0
 21 28  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <cas.rn>
6537-80-0

> <cas.index.name>
Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3R)-

> <molecular.formula>
C22H18O12

> <molecular.weight>
474.37

> <melting.point.experimental>
206 °C

> <boiling.point.predicted>
785.009±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.641±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.468±0.25    Most Acidic Temp: 25 °C

$$$$
