ChemSpider 2D Image | (1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C30H46O3

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

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID26330246

  • 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

(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(2R,3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol (non-preferred name) [German] [ACD/IUPAC Name]
(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(2R,3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred name) [ACD/IUPAC Name]
(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(2R,3E,5E)-7-Éthyl-7-hydroxy-3,5-nonadién-2-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol (non-preferred name) [French] [ACD/IUPAC Name]
(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1S,3R,5Z)-5-[(2Z)-2-{(1R,3aR,7aS)-1-[(3E,5E)-7-Éthyl-7-hydroxy-3,5-nonadién-2-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2Z)-2-[(1R,3aR,7aS)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3R,5Z)- [ACD/Index Name]
1,3-Cyclohexanediol, 5-[(2Z)-2-[(1R,3aR,7aS)-1-[(2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3R,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: 608.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 252.3±26.1 °C
Index of Refraction: 1.560
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31146.01
ACD/KOC (pH 5.5): 57274.56
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31146.01
ACD/KOC (pH 7.4): 57274.56
Polar Surface Area: 61 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 426.9±5.0 cm3

Click to predict properties on the Chemicalize site


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