ChemSpider 2D Image | (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl (2E)-3-phenylacrylate | C29H38O6

(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl (2E)-3-phenylacrylate

  • Molecular FormulaC29H38O6
  • Average mass482.608 Da
  • Monoisotopic mass482.266846 Da
  • ChemSpider ID30787919

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-trihydroxy-1,1,2a,5,7a-pentaméthyl-3-oxotétradécahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]indén-6-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-tetradecahydro-2,3a,7-trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxo-1H-cyclopropa[4,5]cyclohept[1,2-f]inden-6-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 203.1±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2453.07
ACD/KOC (pH 5.5): 9288.61
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2452.96
ACD/KOC (pH 7.4): 9288.16
Polar Surface Area: 104 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 380.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement