ChemSpider 2D Image | Equisetin | C22H31NO4

Equisetin

  • Molecular FormulaC22H31NO4
  • Average mass373.486 Da
  • Monoisotopic mass373.225311 Da
  • ChemSpider ID21248604

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Diméthyl-2-[(1E)-1-propén-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}(hydroxy)méthylène]-5-(hydroxyméthyl)-1-méthyl-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-5-(hydroxymethyl)-1-methyl-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3E,5S)-3-[{(1S,2R,4aS,6R,8aR)-1,6-Dimethyl-2-[(1E)-1-propen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}(hydroxy)methylen]-5-(hydroxymethyl)-1-methyl-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-[(1E)-1-propen-1-yl]-1-naphthalenyl]methylene]-1-methyl-, (3E,5S)- [ACD/Index Name]
57749-43-6 [RN]
Equisetin
(3E,5S)-5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propen-1-yl-1-naphthalenyl]methylene]-1-methyl-2,4-pyrrolidinedione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 290.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 12.27
ACD/KOC (pH 5.5): 107.84
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 78 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 316.3±3.0 cm3

Click to predict properties on the Chemicalize site


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