ChemSpider 2D Image | (2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-Hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2,4-pentadienoic acid | C18H26O4

(2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-Hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2,4-pentadienoic acid

  • Molecular FormulaC18H26O4
  • Average mass306.397 Da
  • Monoisotopic mass306.183105 Da
  • ChemSpider ID35517051

  • 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

(2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-Hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-Hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(1S,2S,4aR,6R,8R,8aS)-1,2,4a,5,6,7,8,8a-octahydro-6-hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1-naphthalenyl]-, (2E,4E)- [ACD/Index Name]
Acide (2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-hydroxy-6-(hydroxyméthyl)-2,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
Tanzawaic acid O

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 272.2±26.6 °C
Index of Refraction: 1.581
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 4.93
ACD/KOC (pH 5.5): 54.67
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 262.8±3.0 cm3

Click to predict properties on the Chemicalize site


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