ChemSpider 2D Image | (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-Acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-1,2-diyl bis(1,3,4-cyclopentatriene-1-carb oxylate) | C34H36O10

(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-Acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-1,2-diyl bis(1,3,4-cyclopentatriene-1-carb oxylate)

  • Molecular FormulaC34H36O10
  • Average mass604.644 Da
  • Monoisotopic mass604.230835 Da
  • ChemSpider ID33823614

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-Acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-1,2-diyl bis(1,3,4-cyclopentatriene-1-carb oxylate) [ACD/IUPAC Name]
(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-Acetoxy-2-(4-hydroxy-5-oxo-2,5-dihydro-3-furanyl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalin-1,2-diyl-bis(1,3,4-cyclopentatrien-1-carbox ylat) [German] [ACD/IUPAC Name]
1,3,4-Cyclopentatriene-1-carboxylic acid, (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(2,5-dihydro-4-hydroxy-5-oxo-3-furanyl)ethyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1,2-nap hthalenediyl ester [ACD/Index Name]
Bis(1,3,4-cyclopentatriène-1-carboxylate) de (1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acétoxy-2-(4-hydroxy-5-oxo-2,5-dihydro-3-furanyl)éthyl]-3-hydroxy-3,4,8,8a-tétraméthyl-1,2,3,4,4a,5,6,8a-octahydronaphtalèn e-1,2-diyle [French] [ACD/IUPAC 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: 766.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.3±6.0 kJ/mol
Flash Point: 242.9±26.4 °C
Index of Refraction: 1.608
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.85
ACD/KOC (pH 5.5): 3113.68
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.28
ACD/KOC (pH 7.4): 3051.91
Polar Surface Area: 146 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 457.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement