ChemSpider 2D Image | {(1S,3R,4R,6S,9S)-1-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl}methyl benzoate | C30H32O12

{(1S,3R,4R,6S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl benzoate

  • Molecular FormulaC30H32O12
  • Average mass584.568 Da
  • Monoisotopic mass584.189392 Da
  • ChemSpider ID114951815

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

{(1S,3R,4R,6S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl benzoate [ACD/IUPAC Name]
{(1S,3R,4R,6S,9S)-1-[(6-O-Benzoyl-β-D-glucopyranosyl)oxy]-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl}methyl-benzoat [German] [ACD/IUPAC Name]
7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 1-[(6-O-benzoyl-β-D-glucopyranosyl)oxy]-9-[(benzoyloxy)methyl]-4-hydroxy-6-methyl-, (1S,3R,4R,6S,9S)- [ACD/Index Name]
Benzoate de {(1S,3R,4R,6S,9S)-1-[(6-O-benzoyl-β-D-glucopyranosyl)oxy]-4-hydroxy-6-méthyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl}méthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 776.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 254.0±26.4 °C
Index of Refraction: 1.663
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.38
ACD/KOC (pH 5.5): 962.84
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.38
ACD/KOC (pH 7.4): 962.84
Polar Surface Area: 178 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 382.5±5.0 cm3

Click to predict properties on the Chemicalize site


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