ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(6S)-2,10-Dihydroxy-10-methyl-2-(~2~H_3_)methyl(1,1,1-~2~H_3_)-6-undecanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non -preferred name) | C32H48D6O4

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(6S)-2,10-Dihydroxy-10-methyl-2-(2H3)methyl(1,1,1-2H3)-6-undecanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non -preferred name)

  • Molecular FormulaC32H48D6O4
  • Average mass508.806 Da
  • Monoisotopic mass508.439880 Da
  • ChemSpider ID29403530

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(6S)-2,10-Dihydroxy-10-methyl-2-(2H3)methyl(1,1,1-2H3)-6-undecanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol (non-pre ferred name) [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(6S)-2,10-Dihydroxy-10-methyl-2-(2H3)methyl(1,1,1-2H3)-6-undecanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non -preferred name) [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(6S)-2,10-Dihydroxy-10-méthyl-2-(2H3)méthyl(1,1,1-2H3)-6-undécanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol (non -preferred name) [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1S)-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(methyl-d3)hexyl-6,6,6-d3]-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: 643.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 259.5±26.1 °C
Index of Refraction: 1.547
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29062.29
ACD/KOC (pH 5.5): 54505.00
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29062.29
ACD/KOC (pH 7.4): 54505.00
Polar Surface Area: 81 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 470.1±5.0 cm3

Click to predict properties on the Chemicalize site


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