ChemSpider 2D Image | (2E,4E,6E)-7-[(9aR,12aR,12bS)-5-Methyl-3,10-dioxo-6,7,8,9,9a,10,12a,12b-octahydro-3H,5H-furo[2,3,4-mn][3]benzoxecin-2-yl]-2,4,6-heptatrienoic acid | C22H24O6

(2E,4E,6E)-7-[(9aR,12aR,12bS)-5-Methyl-3,10-dioxo-6,7,8,9,9a,10,12a,12b-octahydro-3H,5H-furo[2,3,4-mn][3]benzoxecin-2-yl]-2,4,6-heptatrienoic acid

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID34552223
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2E,4E,6E)-7-[(9aR,12aR,12bS)-5-Methyl-3,10-dioxo-6,7,8,9,9a,10,12a,12b-octahydro-3H,5H-furo[2,3,4-mn][3]benzoxecin-2-yl]-2,4,6-heptatrienoic acid [ACD/IUPAC Name]
(2E,4E,6E)-7-[(9aR,12aR,12bS)-5-Methyl-3,10-dioxo-6,7,8,9,9a,10,12a,12b-octahydro-3H,5H-furo[2,3,4-mn][3]benzoxecin-2-yl]-2,4,6-heptatriensäure [German] [ACD/IUPAC Name]
2,4,6-Heptatrienoic acid, 7-[(9aR,12aR,12bS)-6,7,8,9,9a,10,12a,12b-octahydro-5-methyl-3,10-dioxo-3H,5H-furo[2,3,4-mn][3]benzoxecin-2-yl]-, (2E,4E,6E)- [ACD/Index Name]
Acide (2E,4E,6E)-7-[(9aR,12aR,12bS)-5-méthyl-3,10-dioxo-6,7,8,9,9a,10,12a,12b-octahydro-3H,5H-furo[2,3,4-mn][3]benzoxécin-2-yl]-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 217.4±25.0 °C
Index of Refraction: 1.590
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 52.02
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 302.6±5.0 cm3

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