ChemSpider 2D Image | 3-[(E)-[1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-4,5,6,7-tetrahydroisobenzofuran-5-ol | C27H42O3

3-[(E)-[1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-4,5,6,7-tetrahydroisobenzofuran-5-ol

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID23114682

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(7E,13ξ,14ξ,17ξ)-6,19-Epoxy-9,10-secocholesta-5,7,10-trien-3,25-diol [German] [ACD/IUPAC Name]
(7E,13ξ,14ξ,17ξ)-6,19-Époxy-9,10-sécocholesta-5,7,10-triène-3,25-diol [French] [ACD/IUPAC Name]
(7E,13ξ,14ξ,17ξ)-6,19-epoxy-9,10-secocholesta-5,7,10-triene-3,25-diol [ACD/IUPAC Name]
3-[1-(5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidenemethyl]-4,5,6,7-tetrahydro-isobenzofuran-5-ol
5-isobenzofuranol, 4,5,6,7-tetrahydro-3-[(E)-[octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]methyl]- [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: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.4±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46780.61
ACD/KOC (pH 5.5): 76632.96
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46780.61
ACD/KOC (pH 7.4): 76632.96
Polar Surface Area: 54 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 382.0±3.0 cm3

Click to predict properties on the Chemicalize site


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