ChemSpider 2D Image | (1S,3R,4S,5R)-4-(8-Methoxy-8-oxooctyl)-5-[(1E)-3-oxo-1-penten-1-yl]-1,3-cyclopentanediyl dibenzoate | C33H40O7

(1S,3R,4S,5R)-4-(8-Methoxy-8-oxooctyl)-5-[(1E)-3-oxo-1-penten-1-yl]-1,3-cyclopentanediyl dibenzoate

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID9596335

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,4S,5R)-4-(8-Methoxy-8-oxooctyl)-5-[(1E)-3-oxo-1-penten-1-yl]-1,3-cyclopentandiyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,3R,4S,5R)-4-(8-Methoxy-8-oxooctyl)-5-[(1E)-3-oxo-1-penten-1-yl]-1,3-cyclopentanediyl dibenzoate [ACD/IUPAC Name]
Cyclopentaneoctanoic acid, 3,5-bis(benzoyloxy)-2-[(1E)-3-oxo-1-penten-1-yl]-, methyl ester, (1S,2R,3S,5R)- [ACD/Index Name]
Dibenzoate de (1S,3R,4S,5R)-4-(8-méthoxy-8-oxooctyl)-5-[(1E)-3-oxo-1-pentén-1-yl]-1,3-cyclopentanediyle [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: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 266.0±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 152.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 104699.52
ACD/KOC (pH 5.5): 136412.70
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 104699.52
ACD/KOC (pH 7.4): 136412.70
Polar Surface Area: 96 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 473.4±5.0 cm3

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