ChemSpider 2D Image | (1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-3,6,9a-Trihydroxy-2,2,5a,8,10a-pentamethyl-10-oxotetradecahydro-1aH-indeno[5',6':3,4]cycloocta[1,2-b]oxiren-7-yl (2E)-3-phenylacrylate | C29H38O7

(1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-3,6,9a-Trihydroxy-2,2,5a,8,10a-pentamethyl-10-oxotetradecahydro-1aH-indeno[5',6':3,4]cycloocta[1,2-b]oxiren-7-yl (2E)-3-phenylacrylate

  • Molecular FormulaC29H38O7
  • Average mass498.608 Da
  • Monoisotopic mass498.261749 Da
  • ChemSpider ID30828796

  • 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

(1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-3,6,9a-Trihydroxy-2,2,5a,8,10a-pentamethyl-10-oxotetradecahydro-1aH-indeno[5',6':3,4]cycloocta[1,2-b]oxiren-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-3,6,9a-Trihydroxy-2,2,5a,8,10a-pentamethyl-10-oxotetradecahydro-1aH-indeno[5',6':3,4]cycloocta[1,2-b]oxiren-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-3,6,9a-trihydroxy-2,2,5a,8,10a-pentaméthyl-10-oxotétradécahydro-1aH-indéno[5',6':3,4]cycloocta[1,2-b]oxirén-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1aS,3S,5aR,6R,6aS,7S,8S,9aR,10aR,10bS)-tetradecahydro-3,6,9a-trihydroxy-2,2,5a,8,10a-pentamethyl-10-oxo-2H-indeno[5',6':3,4]cyclooct[1,2-b]oxiren-7-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: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 211.2±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 587.29
ACD/KOC (pH 5.5): 3338.45
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 587.26
ACD/KOC (pH 7.4): 3338.30
Polar Surface Area: 117 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 386.6±5.0 cm3

Click to predict properties on the Chemicalize site


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