ChemSpider 2D Image | (4aR,5S,6R,8aR)-5-[2-(5-Methoxy-2-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C21H30O5

(4aR,5S,6R,8aR)-5-[2-(5-Methoxy-2-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID28424461
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(4aR,5S,6R,8aR)-5-[2-(5-Methoxy-2-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4aR,5S,6R,8aR)-5-[2-(5-Methoxy-2-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-5-methoxy-2-oxo-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aR,5S,6R,8aR)- [ACD/Index Name]
Acide (4aR,5S,6R,8aR)-5-[2-(5-méthoxy-2-oxo-2,5-dihydro-3-furanyl)éthyl]-5,6,8a-triméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
[115783-35-2]
115783-35-2 [RN]
15,16-Dihydro-15-methoxy-16-oxohardwickiic acid
15-Methoxypatagonic acid
MFCD20274616

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 182.3±22.2 °C
Index of Refraction: 1.544
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 72.79
ACD/KOC (pH 5.5): 461.70
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 7.53
Polar Surface Area: 73 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 309.8±5.0 cm3

Click to predict properties on the Chemicalize site






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