ChemSpider 2D Image | (1R,3aR,4R,5S,7aS)-3,5,7-Triethyl-1,4-dimethyl-5-[(E)-2-phenylvinyl]-3a,4,5,7a-tetrahydro-1H-indene-4-carboxylic acid | C26H34O2

(1R,3aR,4R,5S,7aS)-3,5,7-Triethyl-1,4-dimethyl-5-[(E)-2-phenylvinyl]-3a,4,5,7a-tetrahydro-1H-indene-4-carboxylic acid

  • Molecular FormulaC26H34O2
  • Average mass378.547 Da
  • Monoisotopic mass378.255890 Da
  • ChemSpider ID25054785

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,4R,5S,7aS)-3,5,7-Triethyl-1,4-dimethyl-5-[(E)-2-phenylvinyl]-3a,4,5,7a-tetrahydro-1H-inden-4-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aR,4R,5S,7aS)-3,5,7-Triethyl-1,4-dimethyl-5-[(E)-2-phenylvinyl]-3a,4,5,7a-tetrahydro-1H-indene-4-carboxylic acid [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 3,5,7-triethyl-3a,4,5,7a-tetrahydro-1,4-dimethyl-5-[(E)-2-phenylethenyl]-, (1R,3aR,4R,5S,7aS)- [ACD/Index Name]
Acide (1R,3aR,4R,5S,7aS)-3,5,7-triéthyl-1,4-diméthyl-5-[(E)-2-phénylvinyl]-3a,4,5,7a-tétrahydro-1H-indène-4-carboxylique [French] [ACD/IUPAC Name]
spiculoic acid B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 239.5±24.8 °C
Index of Refraction: 1.571
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 45649.32
ACD/KOC (pH 5.5): 35856.30
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 728.51
ACD/KOC (pH 7.4): 572.23
Polar Surface Area: 37 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 363.2±3.0 cm3

Click to predict properties on the Chemicalize site


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