ChemSpider 2D Image | (Z)-{(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}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxo-3-pyrrolidinylidene]methanolate | C22H30NO4

(Z)-{(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}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxo-3-pyrrolidinylidene]methanolate

  • Molecular FormulaC22H30NO4
  • Average mass372.478 Da
  • Monoisotopic mass372.218018 Da
  • ChemSpider ID76963347

  • Charge - Charge

    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

(Z)-{(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}[(5S)-5-(hydroxyméthyl)-1-méthyl-2,4-dioxo-3-pyrrolidinylidène]méthanolate [French] [ACD/IUPAC Name]
(Z)-{(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}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxo-3-pyrrolidinylidene]methanolate [ACD/IUPAC Name]
(Z)-{(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}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxo-3-pyrrolidinyliden]methanolat [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-, ion(1-), (3Z,5S)- [ACD/Index Name]
(Z)-{(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]methanolate
Equisetin
equisetin(1-)

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

Density:
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:
Molar Refractivity:
#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: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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