ChemSpider 2D Image | (1S,2R,5S,6S,7S,9R,12R)-5,12-Diacetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl benzoate | C33H38O9

(1S,2R,5S,6S,7S,9R,12R)-5,12-Diacetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID9831859

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2R,5S,6S,7S,9R,12R)-5,12-Diacetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,9R,12R)-5,12-Diacetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-benzoat [German] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-5,6,10-triol, 5a-[(benzoyloxy)methyl]octahydro-2,2,9-trimethyl-, 6,10-diacetate 5-benzoate, (3R,5S,5aS,6S,9R,9aS,10R)- [ACD/Index Name]
Benzoate de (1S,2R,5S,6S,7S,9R,12R)-5,12-diacétoxy-6-[(benzoyloxy)méthyl]-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]
1α,6β-diacetoxy-9β,15-dibenzoyloxy-β-dihydroagarofuran
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509964/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 265.4±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 151.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.19
ACD/BCF (pH 5.5): 172166.09
ACD/KOC (pH 5.5): 194745.67
ACD/LogD (pH 7.4): 7.19
ACD/BCF (pH 7.4): 172166.09
ACD/KOC (pH 7.4): 194745.67
Polar Surface Area: 114 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 456.1±5.0 cm3

Click to predict properties on the Chemicalize site


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