ChemSpider 2D Image | 4-Benzoyl-6,6-bis[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-3,5-dimethoxy-2-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one | C40H54O4

4-Benzoyl-6,6-bis[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-3,5-dimethoxy-2-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID552771
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2,4-Cyclohexadien-1-one, 4-benzoyl-3,5-dimethoxy-2-(3-methyl-2-buten-1-yl)-6,6-bis[(2S)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]- [ACD/Index Name]
4-Benzoyl-6,6-bis[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-3,5-dimethoxy-2-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Benzoyl-6,6-bis[(2S)-2-isopropenyl-5-methyl-4-hexen-1-yl]-3,5-dimethoxy-2-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
4-Benzoyl-6,6-bis[(2S)-2-isopropényl-5-méthyl-4-hexén-1-yl]-3,5-diméthoxy-2-(3-méthyl-2-butén-1-yl)-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
(meso)-4-Benzoyl-3,5-dimethoxy-2-(3-methylbut-2-enyl)-6,6-bis[5-methyl-2-(1-methylvinyl)hexa-4-enyl]cyclohexa-2,4-dien-1-one
2,4-cyclohexadien-1-one, 4-benzoyl-3,5-dimethoxy-2-(3-methyl-2-butenyl)-6,6-bis[5-methyl-2-(1-methylethenyl)-4-hexenyl]-
4-benzoyl-6,6-bis(2-isopropenyl-5-methylhex-4-en-1-yl)-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
4-Benzoyl-6,6-bis-(2-isopropenyl-5-methyl-hex-4-enyl)-3,5-dimethoxy-2-(3-methyl-but-2-enyl)-cyclohexa-2,4-dienone
Dimethyl weddellianone B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 671.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 270.7±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 182.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 12.95
ACD/LogD (pH 5.5): 10.89
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.89
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 53 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 586.2±5.0 cm3

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