2-Methoxyestrone
C19H24O3
362-08-3 Copyright (C) 2025 ACS
 25 28  0  0  1  0  0  0  0  0999 V2000
    9.4969    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2764    6.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  1  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
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0022    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   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
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8006    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    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
   10.8006    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1291    1.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
362-08-3

> <ca.index.name>
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-2-methoxy-

> <molecular.formula>
C19H24O3

> <smiles.canonical>
O=C1CCC2C3CCC4=CC(O)=C(OC)C=C4C3CCC12C

> <smiles.isomeric>
C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=CC(O)=C(OC)C4)(CC1)[H])[H])(CCC2=O)[H]

> <molecular.weight>
300.39

> <melting.point.experimental>
189-190 °C

> <boiling.point.predicted>
463.483±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.173±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.271±0.40    Most Acidic Temp: 25 °C

$$$$
