ChemSpider 2D Image | 4-{(2S,4aR,5R,6R,7aS)-6-Hydroxy-5-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]octahydrocyclopenta[b]pyran-2-yl}butanoic acid | C22H30O6

4-{(2S,4aR,5R,6R,7aS)-6-Hydroxy-5-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]octahydrocyclopenta[b]pyran-2-yl}butanoic acid

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID58923604

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-{(2S,4aR,5R,6R,7aS)-6-Hydroxy-5-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]octahydrocyclopenta[b]pyran-2-yl}butanoic acid [ACD/IUPAC Name]
4-{(2S,4aR,5R,6R,7aS)-6-Hydroxy-5-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]octahydrocyclopenta[b]pyran-2-yl}butansäure [German] [ACD/IUPAC Name]
Acide 4-{(2S,4aR,5R,6R,7aS)-6-hydroxy-5-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]octahydrocyclopenta[b]pyran-2-yl}butanoïque [French] [ACD/IUPAC Name]
Cyclopenta[b]pyran-2-butanoic acid, octahydro-6-hydroxy-5-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-, (2S,4aR,5R,6R,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 209.2±25.0 °C
Index of Refraction: 1.596
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 55.95
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 312.6±3.0 cm3

Click to predict properties on the Chemicalize site


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