ChemSpider 2D Image | (2S,3S,4aS,10bS)-9-Benzyl-2-[2-(3-methoxyphenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromene-3-carboxylic acid | C31H34O5

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

  • Molecular FormulaC31H34O5
  • Average mass486.599 Da
  • Monoisotopic mass486.240631 Da
  • ChemSpider ID79741611

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4aS,10bS)-9-Benzyl-2-[2-(3-methoxyphenyl)ethyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-3-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4aS,10bS)-9-Benzyl-2-[2-(3-methoxyphenyl)ethyl]-5,5-dimethyl-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, 3,4,4a,10b-tetrahydro-2-[2-(3-methoxyphenyl)ethyl]-5,5-dimethyl-9-(phenylmethyl)-, (2S,3S,4aS,10bS)- [ACD/Index Name]
Acide (2S,3S,4aS,10bS)-9-benzyl-2-[2-(3-méthoxyphényl)éthyl]-5,5-diméthyl-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: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 206.0±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 5747.30
ACD/KOC (pH 5.5): 7113.60
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 97.78
ACD/KOC (pH 7.4): 121.02
Polar Surface Area: 65 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 422.7±3.0 cm3

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