ChemSpider 2D Image | (3aS,5aS,6Z,8R,9S,9aS)-8,9-Dihydroxy-6-[(4-pentyn-1-yloxy)imino]-2-[(1S)-1-phenylethyl]decahydro-1H-benzo[e]isoindole-1,3(2H)-dione | C25H30N2O5

(3aS,5aS,6Z,8R,9S,9aS)-8,9-Dihydroxy-6-[(4-pentyn-1-yloxy)imino]-2-[(1S)-1-phenylethyl]decahydro-1H-benzo[e]isoindole-1,3(2H)-dione

  • Molecular FormulaC25H30N2O5
  • Average mass438.516 Da
  • Monoisotopic mass438.215485 Da
  • ChemSpider ID26401062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aS,5aS,6Z,8R,9S,9aS)-8,9-Dihydroxy-6-[(4-pentin-1-yloxy)imino]-2-[(1S)-1-phenylethyl]decahydro-1H-benzo[e]isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(3aS,5aS,6Z,8R,9S,9aS)-8,9-Dihydroxy-6-[(4-pentyn-1-yloxy)imino]-2-[(1S)-1-phenylethyl]decahydro-1H-benzo[e]isoindole-1,3(2H)-dione [ACD/IUPAC Name]
(3aS,5aS,6Z,8R,9S,9aS)-8,9-Dihydroxy-6-[(4-pentyn-1-yloxy)imino]-2-[(1S)-1-phényléthyl]décahydro-1H-benzo[e]isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Benz[e]isoindole-1,3,6(2H,4H)-trione, octahydro-8,9-dihydroxy-2-[(1S)-1-phenylethyl]-, 6-(O-4-pentyn-1-yloxime), (3aS,5aS,6Z,8R,9S,9aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.17
ACD/KOC (pH 5.5): 751.79
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.17
ACD/KOC (pH 7.4): 751.79
Polar Surface Area: 99 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 330.0±7.0 cm3

Click to predict properties on the Chemicalize site


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