ChemSpider 2D Image | 2-Methyl-2-propanyl {(4R,6S)-6-[(3alpha,5beta,12alpha,17xi,20E)-3,12-dihydroxypregn-20-en-21-yl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate | C33H54O6

2-Methyl-2-propanyl {(4R,6S)-6-[(3α,5β,12α,17ξ,20E)-3,12-dihydroxypregn-20-en-21-yl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID8228749

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

{(4R,6S)-6-[(3α,5β,12α,17ξ,20E)-3,12-Dihydroxyprégn-20-én-21-yl]-2,2-diméthyl-1,3-dioxan-4-yl}acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,3-Dioxane-4-acetic acid, 6-[(3α,5β,12α,17ξ,20E)-3,12-dihydroxypregn-20-en-21-yl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)- [ACD/Index Name]
2-Methyl-2-propanyl {(4R,6S)-6-[(3α,5β,12α,17ξ,20E)-3,12-dihydroxypregn-20-en-21-yl]-2,2-dimethyl-1,3-dioxan-4-yl}acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(4R,6S)-6-[(3α,5β,12α,17ξ,20E)-3,12-dihydroxypregn-20-en-21-yl]-2,2-dimethyl-1,3-dioxan-4-yl}acetat [German] [ACD/IUPAC 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: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 185.0±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 156.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12255.21
ACD/KOC (pH 5.5): 29377.07
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12255.21
ACD/KOC (pH 7.4): 29377.07
Polar Surface Area: 85 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 485.8±3.0 cm3

Click to predict properties on the Chemicalize site


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