ChemSpider 2D Image | (5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid | C22H32O4

(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID25995410
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-in-1-yl]hexahydro-2(1H)-pentalenyliden]pentansäure [German] [ACD/IUPAC Name]
(5E)-5-[(3aS,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoic acid [ACD/IUPAC Name]
Acide (5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-méthyl-1-octén-6-yn-1-yl]hexahydro-2(1H)-pentalénylidène]pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(3aS,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]-, (5E)- [ACD/Index Name]
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
5-[(3aS,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 539.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 294.0±26.6 °C
Index of Refraction: 1.629
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 49.60
ACD/KOC (pH 5.5): 335.60
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.37
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 297.8±3.0 cm3

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