ChemSpider 2D Image | (3R,3aS,6aR,7S,7aS,7bS)-3-[(2Z)-3-Iodo-2-buten-1-yl]-7-methyloctahydro-2H-7,6-([1]propanyl[3]ylidene)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-one | C18H23IO2

(3R,3aS,6aR,7S,7aS,7bS)-3-[(2Z)-3-Iodo-2-buten-1-yl]-7-methyloctahydro-2H-7,6-([1]propanyl[3]ylidene)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-one

  • Molecular FormulaC18H23IO2
  • Average mass398.279 Da
  • Monoisotopic mass398.074280 Da
  • ChemSpider ID62692466

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,3aS,6aR,7S,7aS,7bS)-3-[(2Z)-3-Iod-2-buten-1-yl]-7-methyloctahydro-2H-7,6-([1]propanyl[3]yliden)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-on [German] [ACD/IUPAC Name]
(3R,3aS,6aR,7S,7aS,7bS)-3-[(2Z)-3-Iodo-2-buten-1-yl]-7-methyloctahydro-2H-7,6-([1]propanyl[3]ylidene)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-one [ACD/IUPAC Name]
(3R,3aS,6aR,7S,7aS,7bS)-3-[(2Z)-3-Iodo-2-butén-1-yl]-7-méthyloctahydro-2H-7,6-([1]propanyl[3]ylidène)cyclopropa[6,7]cyclohepta[1,2-b]furan-2-one [French] [ACD/IUPAC Name]
2H-7,6-[1]Propanyl[3]ylidenecyclopropa[6,7]cyclohepta[1,2-b]furan-2-one, 3,3a,4,5,6a,7,7a,7b-octahydro-3-[(2Z)-3-iodo-2-buten-1-yl]-7-methyl-, (3R,3aS,6aR,7S,7aS,7bS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 480.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±26.8 °C
Index of Refraction: 1.612
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3763.93
ACD/KOC (pH 5.5): 12619.39
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3763.93
ACD/KOC (pH 7.4): 12619.39
Polar Surface Area: 26 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 262.7±5.0 cm3

Click to predict properties on the Chemicalize site


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