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ChemSpider 2D Image | (2R)-2-{(3R)-6-Methyl-6-[(3E)-4,8,8-trimethyl-7,12-dioxo-3-tridecen-1-yl]-1,2-dioxan-3-yl}propanoic acid | C24H40O6

(2R)-2-{(3R)-6-Methyl-6-[(3E)-4,8,8-trimethyl-7,12-dioxo-3-tridecen-1-yl]-1,2-dioxan-3-yl}propanoic acid

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID28286040
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

Featured data source

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

(2R)-2-{(3R)-6-Methyl-6-[(3E)-4,8,8-trimethyl-7,12-dioxo-3-tridecen-1-yl]-1,2-dioxan-3-yl}propanoic acid [ACD/IUPAC Name]
(2R)-2-{(3R)-6-Methyl-6-[(3E)-4,8,8-trimethyl-7,12-dioxo-3-tridecen-1-yl]-1,2-dioxan-3-yl}propansäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, α,6-dimethyl-6-[(3E)-4,8,8-trimethyl-7,12-dioxo-3-tridecen-1-yl]-, (αR,3R)- [ACD/Index Name]
Acide (2R)-2-{(3R)-6-méthyl-6-[(3E)-4,8,8-triméthyl-7,12-dioxo-3-tridécén-1-yl]-1,2-dioxan-3-yl}propanoïque [French] [ACD/IUPAC Name]
muqubilone B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 558.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 179.5±18.1 °C
Index of Refraction: 1.477
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 54.05
ACD/KOC (pH 5.5): 286.02
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 90 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 410.1±3.0 cm3

Click to predict properties on the Chemicalize site