ChemSpider 2D Image | (1S,2S,3R,4S,5S,6R)-2,3,6-Trihydroxy-4,5-bis{[(2Z)-2-methyl-2-butenoyl]oxy}cyclohexyl (2E)-3-methyl-2-pentenoate | C22H32O9

(1S,2S,3R,4S,5S,6R)-2,3,6-Trihydroxy-4,5-bis{[(2Z)-2-methyl-2-butenoyl]oxy}cyclohexyl (2E)-3-methyl-2-pentenoate

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID58924760

  • 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,4S,5S,6R)-2,3,6-Trihydroxy-4,5-bis{[(2Z)-2-methyl-2-butenoyl]oxy}cyclohexyl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(1S,2S,3R,4S,5S,6R)-2,3,6-Trihydroxy-4,5-bis{[(2Z)-2-methyl-2-butenoyl]oxy}cyclohexyl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1S,2S,3R,4S,5S,6R)-2,3,6-trihydroxy-4,5-bis{[(2Z)-2-méthyl-2-butenoyl]oxy}cyclohexyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-, (1S,2S,3R,4S,5S,6R)-2,3,6-trihydroxy-4,5-bis[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]cyclohexyl ester, (2E)- [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: 182.4±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.80
ACD/KOC (pH 5.5): 1862.10
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.79
ACD/KOC (pH 7.4): 1862.01
Polar Surface Area: 140 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 355.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement