ChemSpider 2D Image | (1S,2S,3R,4R,5S,6R)-5-Acetoxy-3,6-dihydroxy-1,2,4-cyclohexanetriyl (2Z,2'Z,2''Z)tris(2-methyl-2-butenoate) | C23H32O10

(1S,2S,3R,4R,5S,6R)-5-Acetoxy-3,6-dihydroxy-1,2,4-cyclohexanetriyl (2Z,2'Z,2''Z)tris(2-methyl-2-butenoate)

  • Molecular FormulaC23H32O10
  • Average mass468.494 Da
  • Monoisotopic mass468.199554 Da
  • ChemSpider ID58924447

  • 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,2S,3R,4R,5S,6R)-5-Acetoxy-3,6-dihydroxy-1,2,4-cyclohexanetriyl (2Z,2'Z,2''Z)tris(2-methyl-2-butenoate) [ACD/IUPAC Name]
(1S,2S,3R,4R,5S,6R)-5-Acetoxy-3,6-dihydroxy-1,2,4-cyclohexantriyl-(2Z,2'Z,2''Z)tris(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(2Z,2'Z,2''Z)Tris(2-méthyl-2-buténoate) de (1S,2S,3R,4R,5S,6R)-5-acétoxy-3,6-dihydroxy-1,2,4-cyclohexanetriyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S,2S,3R,4R,5S,6R)-5-(acetyloxy)-3,6-dihydroxy-1,2,4-cyclohexanetriyl ester, (2Z,2'Z,2''Z)- [ACD/Index 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: 556.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 179.3±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.88
ACD/KOC (pH 5.5): 1753.50
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.87
ACD/KOC (pH 7.4): 1753.40
Polar Surface Area: 146 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 376.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement