ChemSpider 2D Image | (1R,3S,4S,4aS,5aS,9aS,10aR)-1-[(Benzoyloxy)methyl]-3,5a,9a-trimethoxydecahydro-1H-pyrano[3,4-b][1,4]benzodioxin-4-yl benzoate | C29H34O10

(1R,3S,4S,4aS,5aS,9aS,10aR)-1-[(Benzoyloxy)methyl]-3,5a,9a-trimethoxydecahydro-1H-pyrano[3,4-b][1,4]benzodioxin-4-yl benzoate

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID9278662

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,4S,4aS,5aS,9aS,10aR)-1-[(Benzoyloxy)methyl]-3,5a,9a-trimethoxydecahydro-1H-pyrano[3,4-b][1,4]benzodioxin-4-yl benzoate [ACD/IUPAC Name]
(1R,3S,4S,4aS,5aS,9aS,10aR)-1-[(Benzoyloxy)methyl]-3,5a,9a-trimethoxydecahydro-1H-pyrano[3,4-b][1,4]benzodioxin-4-yl-benzoat [German] [ACD/IUPAC Name]
1H-Pyrano[3,4-b][1,4]benzodioxin-1-methanol, 4-(benzoyloxy)decahydro-3,5a,9a-trimethoxy-, benzoate, (1R,3S,4S,4aS,5aS,9aS,10aR)- [ACD/Index Name]
Benzoate de (1R,3S,4S,4aS,5aS,9aS,10aR)-1-[(benzoyloxy)méthyl]-3,5a,9a-triméthoxydécahydro-1H-pyrano[3,4-b][1,4]benzodioxin-4-yle [French] [ACD/IUPAC Name]
[(1S,3R,4R,6S,7S,8S,10S)-7-(benzoyloxy)-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,?]tetradecan-4-yl]methyl benzoate
163125-45-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 264.4±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41703.32
ACD/KOC (pH 5.5): 70583.14
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41703.32
ACD/KOC (pH 7.4): 70583.14
Polar Surface Area: 108 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 415.8±5.0 cm3

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