ChemSpider 2D Image | [(2S,3R,4aS,10bS)-3-(4-Isobutylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-9-yl]acetic acid | C27H34O4

[(2S,3R,4aS,10bS)-3-(4-Isobutylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-9-yl]acetic acid

  • Molecular FormulaC27H34O4
  • Average mass422.556 Da
  • Monoisotopic mass422.245697 Da
  • ChemSpider ID60577188

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2S,3R,4aS,10bS)-3-(4-Isobutylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-9-yl]acetic acid [ACD/IUPAC Name]
[(2S,3R,4aS,10bS)-3-(4-Isobutylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H,5H-pyrano[3,2-c]chromen-9-yl]essigsäure [German] [ACD/IUPAC Name]
2H,5H-Pyrano[3,2-c][1]benzopyran-9-acetic acid, 3,4,4a,10b-tetrahydro-2,5,5-trimethyl-3-[4-(2-methylpropyl)phenyl]-, (2S,3R,4aS,10bS)- [ACD/Index Name]
Acide [(2S,3R,4aS,10bS)-3-(4-isobutylphényl)-2,5,5-triméthyl-3,4,4a,10b-tétrahydro-2H,5H-pyrano[3,2-c]chromén-9-yl]acétique [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: 559.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 182.7±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 5630.77
ACD/KOC (pH 5.5): 7615.79
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 91.55
ACD/KOC (pH 7.4): 123.82
Polar Surface Area: 56 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 386.6±3.0 cm3

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