2-Hydroxy-6-[[(3S)-4-[[2-(2-hydroxyethyl)-3-pyridinyl]carbonyl]-3-morpholinyl...
C20H22N2O6
2417955-18-9 Copyright (C) 2025 ACS
 28 30  0  0  1  0  0  0  0  0999 V2000
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    2.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    6.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6201    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3201    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3  4  1  0  0  0  0
 12  3  1  1  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
 10 26  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>
2417955-18-9

> <ca.index.name>
Benzaldehyde, 2-hydroxy-6-[[(3S)-4-[[2-(2-hydroxyethyl)-3-pyridinyl]carbonyl]-3-morpholinyl]methoxy]-

> <molecular.formula>
C20H22N2O6

> <smiles.canonical>
O=CC=1C(O)=CC=CC1OCC2N(C(=O)C3=CC=CN=C3CCO)CCOC2

> <smiles.isomeric>
C(=O)(N1[C@H](COC2=C(C=O)C(O)=CC=C2)COCC1)C3=C(CCO)N=CC=C3

> <molecular.weight>
386.40

> <boiling.point.predicted>
637.544±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.339±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.788±0.10    Most Acidic Temp: 25 °C

$$$$
