ChemSpider 2D Image | (5S,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate | C29H28O8

(5S,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate

  • Molecular FormulaC29H28O8
  • Average mass504.528 Da
  • Monoisotopic mass504.178406 Da
  • ChemSpider ID8656640

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl benzoate [ACD/IUPAC Name]
(5S,6S,7S)-13,14-Dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl-benzoat [German] [ACD/IUPAC Name]
1,3-Benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, benzoate, (5S,6S,7S)- [ACD/Index Name]
Benzoate de (5S,6S,7S)-13,14-diméthoxy-6,7-diméthyl-5,6,7,8-tétrahydro[1,3]benzodioxolo[5',6':3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yle [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: 643.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 273.8±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37752.09
ACD/KOC (pH 5.5): 65729.09
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37752.09
ACD/KOC (pH 7.4): 65729.09
Polar Surface Area: 82 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 369.2±5.0 cm3

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