ChemSpider 2D Image | lamesticumin A | C31H50O5

lamesticumin A

  • Molecular FormulaC31H50O5
  • Average mass502.726 Da
  • Monoisotopic mass502.365814 Da
  • ChemSpider ID26334699

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-Hydroxy-2-propanyl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylencyclohexyl]ethyl}-6-isopropenyl-1,3-dimethyl-3-cyclohexen-1-yl]propansäure [German] [ACD/IUPAC Name]
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-Hydroxy-2-propanyl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylenecyclohexyl]ethyl}-6-isopropenyl-1,3-dimethyl-3-cyclohexen-1-yl]propanoic acid [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,2R,3R)-3-(1-hydroxy-1-methylethyl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylenecyclohexyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)- [ACD/Index Name]
Acide 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-hydroxy-2-propanyl)-2-(3-méthoxy-3-oxopropyl)-2-méthyl-6-méthylènecyclohexyl]éthyl}-6-isopropényl-1,3-diméthyl-3-cyclohexén-1-yl]propanoïque [French] [ACD/IUPAC Name]
lamesticumin A
rel-3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 591.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 178.3±18.1 °C
Index of Refraction: 1.518
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 31381.15
ACD/KOC (pH 5.5): 33454.76
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 499.74
ACD/KOC (pH 7.4): 532.76
Polar Surface Area: 84 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 479.2±5.0 cm3

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