ChemSpider 2D Image | [(2aS,3aS,4aS,5R,6R,7S,9aS,10bS)-5,6-Dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-10b(1H)-yl]methyl benzoate | C23H26O10

[(2aS,3aS,4aS,5R,6R,7S,9aS,10bS)-5,6-Dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-10b(1H)-yl]methyl benzoate

  • Molecular FormulaC23H26O10
  • Average mass462.447 Da
  • Monoisotopic mass462.152588 Da
  • ChemSpider ID82965283

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

[(2aS,3aS,4aS,5R,6R,7S,9aS,10bS)-5,6-Dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-10b(1H)-yl]methyl benzoate [ACD/IUPAC Name]
[(2aS,3aS,4aS,5R,6R,7S,9aS,10bS)-5,6-Dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalin-10b(1H)-yl]methyl-benzoat [German] [ACD/IUPAC Name]
3aH,5H-3,4,8,9-Tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-1(2H)-one, 10b-[(benzoyloxy)methyl]octahydro-5,6-dihydroxy-7-(hydroxymethyl)-3a-methyl-, (2aS,3aS,4aS,5R,6R,7S,9aS,10bS)- [ACD/Index Name]
Benzoate de [(2aS,3aS,4aS,5R,6R,7S,9aS,10bS)-5,6-dihydroxy-7-(hydroxyméthyl)-3a-méthyl-1-oxooctahydro-5H-3,4,8,9-tétraoxacyclobuta[1,6]pentaléno[1,2-b]naphtalén-10b(1H)-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,5S,6R,7R,8S,10S,12S,17S)-6,7-Dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate
1361049-59-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 677.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 235.7±25.0 °C
Index of Refraction: 1.657
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.45
ACD/KOC (pH 5.5): 1330.61
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.45
ACD/KOC (pH 7.4): 1330.60
Polar Surface Area: 141 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 295.4±5.0 cm3

Click to predict properties on the Chemicalize site


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