ChemSpider 2D Image | (1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-7,8-diyl dibenzoate | C37H42O14

(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,8-diyl dibenzoate

  • Molecular FormulaC37H42O14
  • Average mass710.721 Da
  • Monoisotopic mass710.257446 Da
  • ChemSpider ID9472027

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7,8-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,8-diyl dibenzoate [ACD/IUPAC Name]
(3R,4S,5R,5aS,6R,7S,9S,9aS,10R)-6,7,10-tris(acetyloxy)-5a-[(acetyloxy)methyl]-9-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate
2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 6,7,10-triacetate 4,5-dibenzoate, (3R,4S,5R,5aS,6R,7S,9S,9aS,10R)- [ACD/Index Name]
Dibenzoate de (1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-triacétoxy-6-(acétoxyméthyl)-2-hydroxy-2,10,10-triméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-7,8-diyle [French] [ACD/IUPAC Name]
2-hydroxy-2,10,10-trimethyl-4,5,12-tri(methylcarbonyloxy)-6-methylcarbonyloxymethyl-7,8-di(phenylcarbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecane

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 218.6±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 175.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 40930.56
ACD/KOC (pH 5.5): 69644.44
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 40930.47
ACD/KOC (pH 7.4): 69644.29
Polar Surface Area: 187 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 523.6±5.0 cm3

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