ChemSpider 2D Image | (3Z,5S)-3-[(2S,4S,6E)-1,8-Dihydroxy-2,4-dimethyl-6-octen-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,4-pyrrolidinedione | C21H27NO6

(3Z,5S)-3-[(2S,4S,6E)-1,8-Dihydroxy-2,4-dimethyl-6-octen-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,4-pyrrolidinedione

  • Molecular FormulaC21H27NO6
  • Average mass389.442 Da
  • Monoisotopic mass389.183838 Da
  • ChemSpider ID35517107

  • 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

(3Z,5S)-3-[(2S,4S,6E)-1,8-Dihydroxy-2,4-dimethyl-6-octen-1-yliden]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
(3Z,5S)-3-[(2S,4S,6E)-1,8-Dihydroxy-2,4-dimethyl-6-octen-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3Z,5S)-3-[(2S,4S,6E)-1,8-Dihydroxy-2,4-diméthyl-6-octén-1-ylidène]-5-[(S)-hydroxy(4-hydroxyphényl)méthyl]-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[(2S,4S,6E)-1,8-dihydroxy-2,4-dimethyl-6-octen-1-ylidene]-5-[(S)-hydroxy(4-hydroxyphenyl)methyl]-, (3Z,5S)- [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: 682.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.4±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.84
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 299.5±3.0 cm3

Click to predict properties on the Chemicalize site


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