ChemSpider 2D Image | (5E)-1,4-anhydro-3-[(2Z)-7-carboxyhept-2-en-1-yl]-8-O-(3-chlorophenyl)-3,5,6-trideoxy-D-allo-oct-5-enitol | C22H29ClO6

(5E)-1,4-anhydro-3-[(2Z)-7-carboxyhept-2-en-1-yl]-8-O-(3-chlorophenyl)-3,5,6-trideoxy-D-allo-oct-5-enitol

  • Molecular FormulaC22H29ClO6
  • Average mass424.915 Da
  • Monoisotopic mass424.165253 Da
  • ChemSpider ID23249429

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5E)-1,4-anhydro-3-[(2Z)-7-carboxyhept-2-en-1-yl]-8-O-(3-chlorophenyl)-3,5,6-trideoxy-D-allo-oct-5-enitol
(6Z)-8-{(2R,3S,4R)-2-[(1E,3S)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-4-hydroxytetrahydro-3-furanyl}-6-octenoic acid [ACD/IUPAC Name]
(6Z)-8-{(2R,3S,4R)-2-[(1E,3S)-4-(3-Chlorphenoxy)-3-hydroxy-1-buten-1-yl]-4-hydroxytetrahydro-3-furanyl}-6-octensäure [German] [ACD/IUPAC Name]
Acide (6Z)-8-{(2R,3S,4R)-2-[(1E,3S)-4-(3-chlorophénoxy)-3-hydroxy-1-butén-1-yl]-4-hydroxytétrahydro-3-furanyl}-6-octénoïque [French] [ACD/IUPAC Name]
D-allo-Oct-5-enitol, 1,4-anhydro-3-[(2Z)-7-carboxy-2-hepten-1-yl]-8-O-(3-chlorophenyl)-3,5,6-trideoxy-, (5E)- [ACD/Index Name]
(Z)-8-{(2R,3S,4R)-2-[(E)-(S)-4-(3-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-4-hydroxy-tetrahydro-furan-3-yl}-oct-6-enoic acid
CHEMBL184264

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 21.39
ACD/KOC (pH 5.5): 181.57
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.89
Polar Surface Area: 96 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 332.2±3.0 cm3

Click to predict properties on the Chemicalize site


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