ChemSpider 2D Image | (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-3a,7-Dihydroxy-2-methoxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl (2E)-3-phenylacrylate | C30H40O6

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

  • Molecular FormulaC30H40O6
  • Average mass496.635 Da
  • Monoisotopic mass496.282501 Da
  • ChemSpider ID30829011

  • 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)-3a,7-Dihydroxy-2-methoxy-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)-3a,7-Dihydroxy-2-methoxy-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)-3a,7-dihydroxy-2-méthoxy-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-3a,7-dihydroxy-2-methoxy-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: 1.2±0.1 g/cm3
Boiling Point: 610.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 194.0±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6351.61
ACD/KOC (pH 5.5): 18352.52
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6351.28
ACD/KOC (pH 7.4): 18351.57
Polar Surface Area: 93 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 405.4±5.0 cm3

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