ChemSpider 2D Image | (1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7R,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7-(7-hydroxy-7-methyloctyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol | C32H54O4

(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7R,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7-(7-hydroxy-7-methyloctyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC32H54O4
  • Average mass502.769 Da
  • Monoisotopic mass502.402222 Da
  • ChemSpider ID28639702

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7R,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7-(7-hydroxy-7-methyloctyl)-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7R,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7-(7-hydroxy-7-methyloctyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7R,7aR)-1-[(2R)-4-Hydroxy-2-butanyl]-7-(7-hydroxy-7-méthyloctyl)-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7R,7aR)-octahydro-7-(7-hydroxy-7-methyloctyl)-1-[(1R)-3-hydroxy-1-methylpropyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [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: 647.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 261.0±26.1 °C
Index of Refraction: 1.546
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30496.64
ACD/KOC (pH 5.5): 56417.25
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30496.64
ACD/KOC (pH 7.4): 56417.25
Polar Surface Area: 81 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 470.3±5.0 cm3

Click to predict properties on the Chemicalize site


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