ChemSpider 2D Image | (1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-{1-[3-(2-Hydroxy-2-propanyl)phenoxy]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol | C31H44O4

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

  • Molecular FormulaC31H44O4
  • Average mass480.679 Da
  • Monoisotopic mass480.323975 Da
  • ChemSpider ID24823389

  • 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

(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-{1-[3-(2-Hydroxy-2-propanyl)phenoxy]-2-propanyl}-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-{1-[3-(2-Hydroxy-2-propanyl)phenoxy]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-{1-[3-(2-Hydroxy-2-propanyl)phénoxy]-2-propanyl}-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,7aR)-octahydro-1-[2-[3-(1-hydroxy-1-methylethyl)phenoxy]-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-23-oxa-23-[3-(1-hydroxy-1-methylethyl)phenyl]-24,25,26,27-tetranor-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

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

EB 1213 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 642.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.0±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14917.29
ACD/KOC (pH 5.5): 33815.41
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14917.29
ACD/KOC (pH 7.4): 33815.41
Polar Surface Area: 70 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 423.7±5.0 cm3

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