ChemSpider 2D Image | ({(2E)-2-[(3aR,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)acetic acid | C22H30O5

({(2E)-2-[(3aR,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)acetic acid

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID114814118

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

({(2E)-2-[(3aR,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiin-1-yl]hexahydro-2(1H)-pentalenyliden]ethyl}oxy)essigsäure [German] [ACD/IUPAC Name]
({(2E)-2-[(3aR,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[(2E)-2-[(3aR,4S,5R,6aS)-hexahydro-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]-2(1H)-pentalenylidene]ethyl]oxy]- [ACD/Index Name]
Acide ({(2E)-2-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-méthyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalénylidène]éthyl}oxy)acétique [French] [ACD/IUPAC 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: 591.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 203.4±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.11
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 310.9±5.0 cm3

Click to predict properties on the Chemicalize site


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