ChemSpider 2D Image | (2S,3S,4aS,10bS)-2-[2-(4-Ethoxyphenyl)ethyl]-5,5-dimethyl-9-phenoxy-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid | C31H34O6

(2S,3S,4aS,10bS)-2-[2-(4-Ethoxyphenyl)ethyl]-5,5-dimethyl-9-phenoxy-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid

  • Molecular FormulaC31H34O6
  • Average mass502.598 Da
  • Monoisotopic mass502.235535 Da
  • ChemSpider ID68385046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4aS,10bS)-2-[2-(4-Ethoxyphenyl)ethyl]-5,5-dimethyl-9-phenoxy-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-3-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4aS,10bS)-2-[2-(4-Ethoxyphenyl)ethyl]-5,5-dimethyl-9-phenoxy-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid [ACD/IUPAC Name]
2H,5H-Pyrano[3,2-c][1]benzopyran-3-carboxylic acid, 2-[2-(4-ethoxyphenyl)ethyl]-3,4,4a,10b-tetrahydro-5,5-dimethyl-9-phenoxy-, (2S,3S,4aS,10bS)- [ACD/Index Name]
Acide (2S,3S,4aS,10bS)-2-[2-(4-éthoxyphényl)éthyl]-5,5-diméthyl-9-phénoxy-3,4,4a,10b-tétrahydro-2H,5H-pyrano[3,2-c]chromène-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 204.6±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 4591.43
ACD/KOC (pH 5.5): 6006.71
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 78.56
ACD/KOC (pH 7.4): 102.77
Polar Surface Area: 74 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 430.4±3.0 cm3

Click to predict properties on the Chemicalize site


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