ChemSpider 2D Image | lamesticumin B | C31H52O4

lamesticumin B

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID26333559

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-[(1R,2S,6R)-6-(2-Hydroxy-2-propanyl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-1,3-diméthyl-3-cyclohexén-1-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,6S,8aR)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-6-(1-hydroxy-1-methylethyl)-1,3-dimethyl-, methyl ester, (1R,2S,6R)- [ACD/Index Name]
lamesticumin B
Methyl 3-[(1R,2S,6R)-6-(2-hydroxy-2-propanyl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-1,3-dimethyl-3-cyclohexen-1-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(1R,2S,6R)-6-(2-hydroxy-2-propanyl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-1,3-dimethyl-3-cyclohexen-1-yl]propanoat [German] [ACD/IUPAC Name]
rel-methyl 3-[(1R,2S,6R)-6-(2-hydroxypropan-2-yl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethylcyclohex-3-en-1-yl]propanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 163.7±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 282306.44
ACD/KOC (pH 5.5): 277459.81
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 282306.44
ACD/KOC (pH 7.4): 277459.81
Polar Surface Area: 67 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 469.5±5.0 cm3

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