Found 10 results

Search term: JJWITJNSXCXULM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Hydroxy-5-methoxy-3-{[(1S,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone | C22H30O4

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

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID114814123

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 159.9±22.2 °C
Index of Refraction: 1.549
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 18.40
ACD/KOC (pH 5.5): 53.26
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 6.37
Polar Surface Area: 64 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 314.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement