ChemSpider 2D Image | Allyl 2-{(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-[2-(3-buten-1-yloxy)-2-oxoethyl]-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.0~1,14~.0~4,13~.0~5,10~]icos-8-yl}-2-methylpropanoate | C37H58O5

Allyl 2-{(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-[2-(3-buten-1-yloxy)-2-oxoethyl]-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icos-8-yl}-2-methylpropanoate

  • Molecular FormulaC37H58O5
  • Average mass582.853 Da
  • Monoisotopic mass582.428406 Da
  • ChemSpider ID59003698

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-4,12a-(Epoxymethano)chrysene-7,8-diacetic acid, hexadecahydro-α8,α8,3,3,7,10a,10b-heptamethyl-, 7-(3-buten-1-yl) 8-(2-propen-1-yl) ester, (4R,4aR,4bR,6aR,7R,8R,10aR,10bR,12aR)- [ACD/Index Name]
2-{(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-[2-(3-Butén-1-yloxy)-2-oxoéthyl]-4,5,9,16,16-pentaméthyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icos-8-yl}-2-méthylpropanoate d'allyle [French] [ACD/IUPAC Name]
Allyl 2-{(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-[2-(3-buten-1-yloxy)-2-oxoethyl]-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icos-8-yl}-2-methylpropanoate [ACD/IUPAC Name]
Allyl-2-{(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-[2-(3-buten-1-yloxy)-2-oxoethyl]-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icos-8-yl}-2-methylpropanoat [German] [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: 608.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 247.1±26.0 °C
Index of Refraction: 1.528
Molar Refractivity: 168.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.08
ACD/LogD (pH 5.5): 9.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3054908.75
ACD/LogD (pH 7.4): 9.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3054908.75
Polar Surface Area: 62 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 545.6±5.0 cm3

Click to predict properties on the Chemicalize site


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