ChemSpider 2D Image | (1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-4,7,12-triyl tribenzoate | C45H44O11

(1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,7,12-triyl tribenzoate

  • Molecular FormulaC45H44O11
  • Average mass760.824 Da
  • Monoisotopic mass760.288391 Da
  • ChemSpider ID9753367

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4,7,12-triyl-tribenzoat [German] [ACD/IUPAC Name]
(1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-6-[(benzoyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,7,12-triyl tribenzoate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-5,6,7,10-tetrol, 5a-[(benzoyloxy)methyl]octahydro-2,2,9-trimethyl-, 6-acetate 5,7,10-tribenzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)- [ACD/Index Name]
Tribenzoate de (1S,2R,4S,5R,6R,7S,9R,12R)-5-acétoxy-6-[(benzoyloxy)méthyl]-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-4,7,12-triyle [French] [ACD/IUPAC Name]
1α,acetoxy-2 α,6β,9β,15-tetrabenzoyloxy-β-dihydroagarofuran
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487597/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 795.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 317.3±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 202.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 11.76
ACD/LogD (pH 5.5): 10.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9411576.00
ACD/LogD (pH 7.4): 10.29
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9411576.00
Polar Surface Area: 141 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 575.1±5.0 cm3

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