ChemSpider 2D Image | (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID | C17H27NO4

(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

  • Molecular FormulaC17H27NO4
  • Average mass309.401 Da
  • Monoisotopic mass309.194000 Da
  • ChemSpider ID25058525

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
(1S,4R,7aR)-4-Butoxy-1-[(2R)-1-oxo-2-butanyl]-2,4,5,6,7,7a-hexahydro-1H-isoindol-3-carbonsäure [German] [ACD/IUPAC Name]
(1S,4R,7aR)-4-Butoxy-1-[(2R)-1-oxo-2-butanyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid [ACD/IUPAC Name]
1H-Isoindole-3-carboxylic acid, 4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-, (1S,4R,7aR)- [ACD/Index Name]
Acide (1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxo-2-butanyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylique [French] [ACD/IUPAC Name]
(1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
(3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 253.1±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 76 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 271.9±5.0 cm3

Click to predict properties on the Chemicalize site


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