ChemSpider 2D Image | (1bR,2S,3S,4aR,6Z,7aR,8aS)-2-Hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl (2E)-3- phenylacrylate | C29H36O6

(1bR,2S,3S,4aR,6Z,7aR,8aS)-2-Hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl (2E)-3- phenylacrylate

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID57256905

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1bR,2S,3S,4aR,6Z,7aR,8aS)-2-Hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl (2E)-3- phenylacrylate [ACD/IUPAC Name]
(1bR,2S,3S,4aR,6Z,7aR,8aS)-2-Hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl-(2E)-3- phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1bR,2S,3S,4aR,6Z,7aR,8aS)-2-hydroxy-6-(hydroxyméthyl)-3,8,8,10a-tétraméthyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodécahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundéca[1 ,2-b]oxirén-4a-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1bR,2S,3S,4aR,6Z,7aR,8aS)-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta[10,11]cyclopropa[5,6]cyclounde c[1,2-b]oxiren-4a-yl ester, (2E)- [ACD/Index Name]
62820-11-5 [RN]
Jolkinol A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 210.1±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2496.70
ACD/KOC (pH 5.5): 9406.56
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2496.70
ACD/KOC (pH 7.4): 9406.55
Polar Surface Area: 96 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 381.5±5.0 cm3

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