ChemSpider 2D Image | (1S,2R,3R,4R,5R,6R,7R,8S,9S,12R)-4,8-Diacetoxy-3,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0~1,6~]dodecane-5,7-diyl dibenzoate | C33H38O11

(1S,2R,3R,4R,5R,6R,7R,8S,9S,12R)-4,8-Diacetoxy-3,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl dibenzoate

  • Molecular FormulaC33H38O11
  • Average mass610.648 Da
  • Monoisotopic mass610.241394 Da
  • ChemSpider ID76779302

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,3R,4R,5R,6R,7R,8S,9S,12R)-4,8-Diacetoxy-3,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5,7-diyl-dibenzoat [German] [ACD/IUPAC Name]
(1S,2R,3R,4R,5R,6R,7R,8S,9S,12R)-4,8-Diacetoxy-3,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl dibenzoate [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-4,5,6,7,8,10-hexol, octahydro-2,2,5a,9-tetramethyl-, 4,7-diacetate 5,6-dibenzoate, (3S,4S,5R,5aR,6R,7R,8R,9R,9aS,10R)- [ACD/Index Name]
Dibenzoate de (1S,2R,3R,4R,5R,6R,7R,8S,9S,12R)-4,8-diacétoxy-3,12-dihydroxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-5,7-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 219.6±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 154.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7860.29
ACD/KOC (pH 5.5): 21376.94
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7860.27
ACD/KOC (pH 7.4): 21376.89
Polar Surface Area: 155 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 452.4±5.0 cm3

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