ChemSpider 2D Image | (2E)-3-{(1R,2R,4aR,6S,8aS)-1-[(E)-(5-Benzyl-2,4-dioxo-3-pyrrolidinylidene)(hydroxy)methyl]-1,3,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl}-2-butenoic acid | C29H35NO5

(2E)-3-{(1R,2R,4aR,6S,8aS)-1-[(E)-(5-Benzyl-2,4-dioxo-3-pyrrolidinylidene)(hydroxy)methyl]-1,3,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl}-2-butenoic acid

  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID40256510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2E)-3-{(1R,2R,4aR,6S,8aS)-1-[(E)-(5-Benzyl-2,4-dioxo-3-pyrrolidinyliden)(hydroxy)methyl]-1,3,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalinyl}-2-butensäure [German] [ACD/IUPAC Name]
(2E)-3-{(1R,2R,4aR,6S,8aS)-1-[(E)-(5-Benzyl-2,4-dioxo-3-pyrrolidinylidene)(hydroxy)methyl]-1,3,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl}-2-butenoic acid [ACD/IUPAC Name]
2-Butenoic acid, 3-[(1R,2R,4aR,6S,8aS)-1-[(E)-[2,4-dioxo-5-(phenylmethyl)-3-pyrrolidinylidene]hydroxymethyl]-1,2,4a,5,6,7,8,8a-octahydro-1,3,6-trimethyl-2-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{(1R,2R,4aR,6S,8aS)-1-[(E)-(5-benzyl-2,4-dioxo-3-pyrrolidinylidène)(hydroxy)méthyl]-1,3,6-triméthyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphtalényl}-2-buténoïque [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: 700.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.3±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 71.39
ACD/KOC (pH 5.5): 207.99
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 398.3±3.0 cm3

Click to predict properties on the Chemicalize site


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