Polydatin
C20H22O8
27208-80-6 Copyright (C) 2025 ACS
 28 30  0  0  1  0  0  0  0  0999 V2000
    6.1600    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    2.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 17  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  0  0  0  0
 14  3  1  1  0  0  0
 15  5  1  1  0  0  0
 16  6  1  6  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  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
M  END
> <cas.rn>
27208-80-6

> <cas.index.name>
β-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl

> <molecular.formula>
C20H22O8

> <molecular.weight>
390.38

> <melting.point.experimental>
228 °C

> <boiling.point.experimental>
707.7 °C

> <density.predicted>
1.521±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.214±0.10    Most Acidic Temp: 25 °C

$$$$
