ChemSpider 2D Image | (1R,2S,3S,4R,6R)-4-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane-2,3-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) | C30H42O8

(1R,2S,3S,4R,6R)-4-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane-2,3-diyl (2Z,2'Z)bis(2-methyl-2-butenoate)

  • Molecular FormulaC30H42O8
  • Average mass530.650 Da
  • Monoisotopic mass530.287964 Da
  • ChemSpider ID9780965

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1R,2S,3S,4R,6R)-4-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2,3-diyl-(2Z,2'Z)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,6R)-4-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane-2,3-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(2Z,2'Z)Bis(2-méthyl-2-buténoate) de (1R,2S,3S,4R,6R)-4-[4-(3,3-diméthyl-2-oxiranyl)-3-{[(2Z)-2-méthyl-2-butenoyl]oxy}-1-butén-2-yl]-1-méthyl-7-oxabicyclo[4.1.0]heptane-2,3-diyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,2S,3S,4R,6R)-4-[3-(3,3-dimethyloxiranyl)-1-methylene-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]propyl]-1-methyl-7-oxabicyclo[4.1.0]heptane-2,3-diyl ester, (2Z,2'Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 245.2±30.2 °C
Index of Refraction: 1.528
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6602.24
ACD/KOC (pH 5.5): 18868.02
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6602.24
ACD/KOC (pH 7.4): 18868.02
Polar Surface Area: 104 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 462.5±5.0 cm3

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