rel-(3R,5S)-5-[6-(2,4-Dichlorophenyl)hexyl]tetrahydro-3-hydroxy-2-oxo-3-furan...
C18H22Cl2O5
154566-12-8 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.5369 3.8850 0.0 0
M  V30 2 C 1.0306 3.5649 0.0 0
M  V30 3 O 0.5546 2.1003 0.0 0
M  V30 4 O 0.0000 4.7094 0.0 0
M  V30 5 O 2.3214 1.8354 0.0 0
M  V30 6 O 3.7110 0.0000 0.0 0
M  V30 7 C 7.3384 4.0287 0.0 0
M  V30 8 C 8.6722 3.2587 0.0 0
M  V30 9 C 10.0059 4.0287 0.0 0
M  V30 10 C 11.3396 3.2587 0.0 0
M  V30 11 C 12.6732 4.0287 0.0 0
M  V30 12 C 14.0071 3.2587 0.0 0
M  V30 13 Cl 16.6744 1.7187 0.0 0
M  V30 14 Cl 19.3419 6.3388 0.0 0
M  V30 15 C 3.5673 2.7406 0.0 0 CFG=2
M  V30 16 C 4.5979 3.8850 0.0 0
M  V30 17 C 4.3374 1.4070 0.0 0
M  V30 18 C 6.0047 3.2587 0.0 0 CFG=1
M  V30 19 O 5.8438 1.7271 0.0 0
M  V30 20 C 15.3407 4.0287 0.0 0
M  V30 21 C 16.6744 3.2587 0.0 0
M  V30 22 C 15.3407 5.5688 0.0 0
M  V30 23 C 18.0081 4.0287 0.0 0
M  V30 24 C 16.6744 6.3388 0.0 0
M  V30 25 C 18.0081 5.5688 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 15 1 CFG=1
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 15 5 CFG=3
M  V30 6 2 6 17
M  V30 7 1 7 8
M  V30 8 1 18 7 CFG=1
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 20
M  V30 14 1 13 21
M  V30 15 1 14 25
M  V30 16 1 15 16
M  V30 17 1 15 17
M  V30 18 1 16 18
M  V30 19 1 17 19
M  V30 20 1 18 19
M  V30 21 2 20 21
M  V30 22 1 20 22
M  V30 23 1 21 23
M  V30 24 2 22 24
M  V30 25 2 23 25
M  V30 26 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(2 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
154566-12-8

> <cas.index.name>
3-Furanacetic acid, 5-[6-(2,4-dichlorophenyl)hexyl]tetrahydro-3-hydroxy-2-oxo-, (3R,5S)-rel-

> <molecular.formula>
C18H22Cl2O5

> <molecular.weight>
389.27

> <melting.point.experimental>
87-89 °C

> <boiling.point.predicted>
571.6±40.0 °C    Press: 760 Torr

> <density.predicted>
1.332±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.33±0.10    Most Acidic Temp: 25 °C

$$$$
