ChemSpider 2D Image | {(3aS,5aR,6S,9S,10aR)-6,9-Dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate | C27H36O6

{(3aS,5aR,6S,9S,10aR)-6,9-Dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID26632094

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(3aS,5aR,6S,9S,10aR)-6,9-Dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl benzoate [ACD/IUPAC Name]
{(3aS,5aR,6S,9S,10aR)-6,9-Dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-methyl-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-8-yl}methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de {(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxyméthyl)-1-[(2R)-1-hydroxy-2-propanyl]-5a-méthyl-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-8-yl}méthyle [French] [ACD/IUPAC Name]
Cyclohept[e]indene-3a,8(3H)-dimethanol, 2,4,5,5a,6,9,10,10a-octahydro-6,9-dihydroxy-1-[(1R)-2-hydroxy-1-methylethyl]-5a-methyl-, 8-benzoate, (3aS,5aR,6S,9S,10aR)- [ACD/Index Name]
Scabronine L

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 124.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.82
ACD/KOC (pH 5.5): 2299.33
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.82
ACD/KOC (pH 7.4): 2299.33
Polar Surface Area: 107 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 357.9±5.0 cm3

Click to predict properties on the Chemicalize site


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