ChemSpider 2D Image | (1S,5S,6R,7R,8S)-3-Allyl-8-hydroxy-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylbicyclo[3.2.1]oct-3-en-2-one | C22H26O7

(1S,5S,6R,7R,8S)-3-Allyl-8-hydroxy-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylbicyclo[3.2.1]oct-3-en-2-one

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID28286554

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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(1S,5S,6R,7R,8S)-3-Allyl-8-hydroxy-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylbicyclo[3.2.1]oct-3-en-2-on [German] [ACD/IUPAC Name]
(1S,5S,6R,7R,8S)-3-Allyl-8-hydroxy-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylbicyclo[3.2.1]oct-3-en-2-one [ACD/IUPAC Name]
(1S,5S,6R,7R,8S)-3-Allyl-8-hydroxy-1,5-diméthoxy-7-(7-méthoxy-1,3-benzodioxol-5-yl)-6-méthylbicyclo[3.2.1]oct-3-én-2-one [French] [ACD/IUPAC Name]
Bicyclo[3.2.1]oct-3-en-2-one, 8-hydroxy-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-(2-propen-1-yl)-, (1S,5S,6R,7R,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: 526.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 179.3±23.6 °C
Index of Refraction: 1.589
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.59
ACD/KOC (pH 5.5): 493.08
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.59
ACD/KOC (pH 7.4): 493.07
Polar Surface Area: 83 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 309.7±5.0 cm3

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