ChemSpider 2D Image | Diethyl (3R,3'S)-4,4'-[(4R,6S)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-diyl]bis(3-hydroxy-2,2-dimethylbutanoate) | C29H46O9

Diethyl (3R,3'S)-4,4'-[(4R,6S)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-diyl]bis(3-hydroxy-2,2-dimethylbutanoate)

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID9289369

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3R,3'S)-4,4'-[(4R,6S)-2-(4-Méthoxyphényl)-5,5-diméthyl-1,3-dioxane-4,6-diyl]bis(3-hydroxy-2,2-diméthylbutanoate) de diéthyle [French] [ACD/IUPAC Name]
1,3-Dioxane-4,6-dibutanoic acid, β,β'-dihydroxy-2-(4-methoxyphenyl)-α4,α4,α6,α6,5,5-hexamethyl-, diethyl ester, (β4R,β6S,4R,6S)- [ACD/Index Name]
Diethyl (3R,3'S)-4,4'-[(4R,6S)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-diyl]bis(3-hydroxy-2,2-dimethylbutanoate) [ACD/IUPAC Name]
Diethyl-(3R,3'S)-4,4'-[(4R,6S)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4,6-diyl]bis(3-hydroxy-2,2-dimethylbutanoat) [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: 634.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 196.2±25.0 °C
Index of Refraction: 1.493
Molar Refractivity: 142.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.08
ACD/KOC (pH 5.5): 3510.82
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.08
ACD/KOC (pH 7.4): 3510.82
Polar Surface Area: 121 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 491.2±3.0 cm3

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