ChemSpider 2D Image | 3-(5-Isopropyl-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)propyl (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl succinate | C32H44O10

3-(5-Isopropyl-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)propyl (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl succinate

  • Molecular FormulaC32H44O10
  • Average mass588.686 Da
  • Monoisotopic mass588.293457 Da
  • ChemSpider ID90633712

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

3-(5-Isopropyl-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)propyl (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl succinate [ACD/IUPAC Name]
3-(5-Isopropyl-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)propyl-(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl-succinat [German] [ACD/IUPAC Name]
Butanedioic acid, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl 3-[2-methyl-5-(1-methylethyl)-3,6-dioxo-1,4-cyclohexadien-1-yl]propyl e ster [ACD/Index Name]
Succinate de 3-(5-isopropyl-2-méthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)propyle et de (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 270.1±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26288.19
ACD/KOC (pH 5.5): 50728.24
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26288.19
ACD/KOC (pH 7.4): 50728.24
Polar Surface Area: 124 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 471.8±5.0 cm3

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