ChemSpider 2D Image | ananolignan B | C25H28O9

ananolignan B

  • Molecular FormulaC25H28O9
  • Average mass472.484 Da
  • Monoisotopic mass472.173340 Da
  • ChemSpider ID26398183

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,7S,8S)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5-oxo-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate [ACD/IUPAC Name]
(6S,7S,8S)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5-oxo-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (6S,7S,8S)-1,2,3,13-tétraméthoxy-6,7-diméthyl-5-oxo-5,6,7,8-tétrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yle [French] [ACD/IUPAC Name]
ananolignan B
Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5(6H)-one, 8-(acetyloxy)-7,8-dihydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6S,7S,8S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 262.2±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.96
ACD/KOC (pH 5.5): 3329.00
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.96
ACD/KOC (pH 7.4): 3329.00
Polar Surface Area: 99 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

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