ChemSpider 2D Image | 2-[({(1R,2R,4aR,5R)-2-[(2-Carboxybenzoyl)oxy]-1,4a-dimethyl-6-methylene-5-[(E)-2-(2-oxo-2,5-dihydro-3-furanyl)vinyl]decahydro-1-naphthalenyl}methoxy)carbonyl]benzoic acid | C36H36O10

2-[({(1R,2R,4aR,5R)-2-[(2-Carboxybenzoyl)oxy]-1,4a-dimethyl-6-methylene-5-[(E)-2-(2-oxo-2,5-dihydro-3-furanyl)vinyl]decahydro-1-naphthalenyl}methoxy)carbonyl]benzoic acid

  • Molecular FormulaC36H36O10
  • Average mass628.665 Da
  • Monoisotopic mass628.230835 Da
  • ChemSpider ID34533028

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, mono[[(1R,2R,4aR,5R)-2-[(2-carboxybenzoyl)oxy]-5-[(E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl]methyl] ester [ACD/Index Name]
2-[({(1R,2R,4aR,5R)-2-[(2-Carboxybenzoyl)oxy]-1,4a-dimethyl-6-methylen-5-[(E)-2-(2-oxo-2,5-dihydro-3-furanyl)vinyl]decahydro-1-naphthalinyl}methoxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[({(1R,2R,4aR,5R)-2-[(2-Carboxybenzoyl)oxy]-1,4a-dimethyl-6-methylene-5-[(E)-2-(2-oxo-2,5-dihydro-3-furanyl)vinyl]decahydro-1-naphthalenyl}methoxy)carbonyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[({(1R,2R,4aR,5R)-2-[(2-carboxybenzoyl)oxy]-1,4a-diméthyl-6-méthylène-5-[(E)-2-(2-oxo-2,5-dihydro-3-furanyl)vinyl]décahydro-1-naphtalényl}méthoxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 817.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.5±3.0 kJ/mol
Flash Point: 257.5±27.8 °C
Index of Refraction: 1.629
Molar Refractivity: 164.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 5.39
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 2.88
Polar Surface Area: 154 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 462.6±5.0 cm3

Click to predict properties on the Chemicalize site


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