ChemSpider 2D Image | 3-Hydroxy-5-(hydroxymethyl)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone | C22H30O4

3-Hydroxy-5-(hydroxymethyl)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID23314539

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

2,5-Cyclohexadiene-1,4-dione, 2-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-3-hydroxy-5-(hydroxymethyl)- [ACD/Index Name]
3-Hydroxy-5-(hydroxymethyl)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-1,4-benzochinon [German] [ACD/IUPAC Name]
3-Hydroxy-5-(hydroxyméthyl)-2-{[(1S,4aS,8aS)-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
3-Hydroxy-5-(hydroxymethyl)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone [ACD/IUPAC Name]
3-hydroxy-5-(hydroxymethyl)-2-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
()-tauranin
tauranin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 267.1±25.2 °C
Index of Refraction: 1.566
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 27.97
ACD/KOC (pH 5.5): 84.52
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 6.19
Polar Surface Area: 75 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 305.6±5.0 cm3

Click to predict properties on the Chemicalize site


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