ChemSpider 2D Image | Methyl (2-{(2R,3aS,4R,5S,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetate | C23H40O5

Methyl (2-{(2R,3aS,4R,5S,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetate

  • Molecular FormulaC23H40O5
  • Average mass396.561 Da
  • Monoisotopic mass396.287567 Da
  • ChemSpider ID114815503

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2-{(2R,3aS,4R,5S,6aR)-5-Hydroxy-4-[(3S,5S)-3-hydroxy-5-méthyl-1-nonén-1-yl]octahydro-2-pentalényl}éthoxy)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-[(2R,3aS,4R,5S,6aR)-octahydro-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-2-pentalenyl]ethoxy]-, methyl ester [ACD/Index Name]
Methyl (2-{(2R,3aS,4R,5S,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetate [ACD/IUPAC Name]
Methyl-(2-{(2R,3aS,4R,5S,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 162.4±18.1 °C
Index of Refraction: 1.528
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1560.54
ACD/KOC (pH 5.5): 6719.60
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1560.54
ACD/KOC (pH 7.4): 6719.60
Polar Surface Area: 76 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 366.6±3.0 cm3

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