ChemSpider 2D Image | Methyl 7-[(1S,2S,3R)-3-hydroxy-2-(3-hydroxy-4-phenoxy-1-buten-1-yl)-5-oxocyclopentyl]-4,5-heptadienoate | C23H28O6

Methyl 7-[(1S,2S,3R)-3-hydroxy-2-(3-hydroxy-4-phenoxy-1-buten-1-yl)-5-oxocyclopentyl]-4,5-heptadienoate

  • Molecular FormulaC23H28O6
  • Average mass400.465 Da
  • Monoisotopic mass400.188599 Da
  • ChemSpider ID34975177

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4,5-Heptadienoic acid, 7-[(1S,2S,3R)-3-hydroxy-2-(3-hydroxy-4-phenoxy-1-buten-1-yl)-5-oxocyclopentyl]-, methyl ester [ACD/Index Name]
7-[(1S,2S,3R)-3-Hydroxy-2-(3-hydroxy-4-phénoxy-1-butén-1-yl)-5-oxocyclopentyl]-4,5-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-[(1S,2S,3R)-3-hydroxy-2-(3-hydroxy-4-phenoxy-1-buten-1-yl)-5-oxocyclopentyl]-4,5-heptadienoate [ACD/IUPAC Name]
Methyl-7-[(1S,2S,3R)-3-hydroxy-2-(3-hydroxy-4-phenoxy-1-buten-1-yl)-5-oxocyclopentyl]-4,5-heptadienoat [German] [ACD/IUPAC Name]
73121-56-9 [RN]
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(Z,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 185.7±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.50
ACD/KOC (pH 5.5): 258.83
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.50
ACD/KOC (pH 7.4): 258.83
Polar Surface Area: 93 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 333.2±3.0 cm3

Click to predict properties on the Chemicalize site


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