ChemSpider 2D Image | (2R,3S,4aR,10bR)-5,5-Dimethyl-9-(2-methyl-2-propanyl)-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid | C27H34O4

(2R,3S,4aR,10bR)-5,5-Dimethyl-9-(2-methyl-2-propanyl)-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid

  • Molecular FormulaC27H34O4
  • Average mass422.556 Da
  • Monoisotopic mass422.245697 Da
  • ChemSpider ID60577141

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S,4aR,10bR)-5,5-Dimethyl-9-(2-methyl-2-propanyl)-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-3-carbonsäure [German] [ACD/IUPAC Name]
(2R,3S,4aR,10bR)-5,5-Dimethyl-9-(2-methyl-2-propanyl)-2-(2-phenylethyl)-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, 9-(1,1-dimethylethyl)-3,4,4a,10b-tetrahydro-5,5-dimethyl-2-(2-phenylethyl)-, (2R,3S,4aR,10bR)- [ACD/Index Name]
Acide (2R,3S,4aR,10bR)-5,5-diméthyl-9-(2-méthyl-2-propanyl)-2-(2-phényléthyl)-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: 1.1±0.1 g/cm3
Boiling Point: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 175.7±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 3558.02
ACD/KOC (pH 5.5): 5033.48
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 60.64
ACD/KOC (pH 7.4): 85.79
Polar Surface Area: 56 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 385.9±3.0 cm3

Click to predict properties on the Chemicalize site


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