ChemSpider 2D Image | Diethyl (2E)-2-({(3aR,4S,5S,6R,6aS,10aS)-6-[(benzyloxy)methyl]-2,2,5,6-tetramethyloctahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl}oxy)-2-butenedioate | C31H44O8

Diethyl (2E)-2-({(3aR,4S,5S,6R,6aS,10aS)-6-[(benzyloxy)methyl]-2,2,5,6-tetramethyloctahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl}oxy)-2-butenedioate

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID9810025

  • 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

(2E)-2-({(3aR,4S,5S,6R,6aS,10aS)-6-[(Benzyloxy)méthyl]-2,2,5,6-tétraméthyloctahydro-3aH-naphto[1,8a-d][1,3]dioxol-4-yl}oxy)-2-butènedioate de diéthyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, 2-[[(3aR,4S,5S,6R,6aS,10aS)-octahydro-2,2,5,6-tetramethyl-6-[(phenylmethoxy)methyl]-5H-naphtho[1,8a-d]-1,3-dioxol-4-yl]oxy]-, diethyl ester, (2E)- [ACD/Index Name]
Diethyl (2E)-2-({(3aR,4S,5S,6R,6aS,10aS)-6-[(benzyloxy)methyl]-2,2,5,6-tetramethyloctahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl}oxy)-2-butenedioate [ACD/IUPAC Name]
Diethyl-(2E)-2-({(3aR,4S,5S,6R,6aS,10aS)-6-[(benzyloxy)methyl]-2,2,5,6-tetramethyloctahydro-3aH-naphtho[1,8a-d][1,3]dioxol-4-yl}oxy)-2-butendioat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 258.5±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 146.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27287.43
ACD/KOC (pH 5.5): 52101.11
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27287.43
ACD/KOC (pH 7.4): 52101.11
Polar Surface Area: 90 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 467.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement