ChemSpider 2D Image | (1R,3S,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.1~5,9~]icosan-11-one | C25H42O6

(1R,3S,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID74050211
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3S,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-on [German] [ACD/IUPAC Name]
(1R,3S,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one [ACD/IUPAC Name]
(1R,3S,5S,7S,9R,13R,15S,18S)-7-Hydroxy-3-méthoxy-18-méthyl-13-[(1E)-4-méthyl-1-pentén-1-yl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one [French] [ACD/IUPAC Name]
12,19,20-Trioxatricyclo[13.3.1.15,9]eicosan-11-one, 7-hydroxy-3-methoxy-18-methyl-13-[(1E)-4-methyl-1-penten-1-yl]-, (1R,3S,5S,7S,9R,13R,15S,18S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 194.8±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.58
ACD/KOC (pH 5.5): 2547.77
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.58
ACD/KOC (pH 7.4): 2547.77
Polar Surface Area: 74 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 399.4±5.0 cm3

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