ChemSpider 2D Image | (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-Diacetoxy-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxy-2-propanyl)-5-methyldecahydro-1-naphthalenyl benzoate | C26H36O10

(1R,3S,4aS,5R,7R,8S,8aR)-4a,5-Diacetoxy-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxy-2-propanyl)-5-methyldecahydro-1-naphthalenyl benzoate

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID30771311

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,4aS,5R,7R,8S,8aR)-4a,5-Diacetoxy-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxy-2-propanyl)-5-methyldecahydro-1-naphthalenyl benzoate [ACD/IUPAC Name]
(1R,3S,4aS,5R,7R,8S,8aR)-4a,5-Diacetoxy-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxy-2-propanyl)-5-methyldecahydro-1-naphthalinyl-benzoat [German] [ACD/IUPAC Name]
1,2,4,4a,8(2H)-Naphthalenepentol, octahydro-8a-(hydroxymethyl)-6-(1-hydroxy-1-methylethyl)-4-methyl-, 4,4a-diacetate 8-benzoate, (1S,2R,4R,4aS,6S,8R,8aR)- [ACD/Index Name]
Benzoate de (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-diacétoxy-7,8-dihydroxy-8a-(hydroxyméthyl)-3-(2-hydroxy-2-propanyl)-5-méthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
4α,5α-diacetoxy-9α-benzoyloxy-7βH-eudesman-1β,2β,11, 14-tetraol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 193.9±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.62
ACD/KOC (pH 5.5): 374.32
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.62
ACD/KOC (pH 7.4): 374.32
Polar Surface Area: 160 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 380.7±5.0 cm3

Click to predict properties on the Chemicalize site


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