ChemSpider 2D Image | Methyl (1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9,9a,10-hexahydro-2-anthracenyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate | C31H38O4

Methyl (1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9,9a,10-hexahydro-2-anthracenyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID23120860

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(1S,4aR,5S)-5-[2-(9,10-Dioxo-1,4,4a,9,9a,10-hexahydro-2-anthracényl)éthyl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(1,4,4a,9,9a,10-hexahydro-9,10-dioxo-2-anthracenyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S)- [ACD/Index Name]
Methyl (1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9,9a,10-hexahydro-2-anthracenyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
methyl (1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracen-2-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylate
Methyl-(1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9,9a,10-hexahydro-2-anthracenyl)ethyl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
5-[2-(9,10-Dioxo-1,4,4a,9,9a,10-hexahydro-anthracen-2-yl)-ethyl]-1,4a-dimethyl-6-methylene-decahydro-naphthalene-1-carboxylic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 248.6±30.2 °C
Index of Refraction: 1.576
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 495220.34
ACD/KOC (pH 5.5): 414866.59
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 495220.34
ACD/KOC (pH 7.4): 414866.59
Polar Surface Area: 60 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 409.7±5.0 cm3

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