ChemSpider 2D Image | (6R)-6-[(1S,2S,3E,6E,9R)-2-(Acetoxymethyl)-3-formyl-9-hydroxy-7-methyl-3,6-cyclononadien-1-yl]-2-methyl-1-hepten-3-yl acetate | C24H36O6

(6R)-6-[(1S,2S,3E,6E,9R)-2-(Acetoxymethyl)-3-formyl-9-hydroxy-7-methyl-3,6-cyclononadien-1-yl]-2-methyl-1-hepten-3-yl acetate

  • Molecular FormulaC24H36O6
  • Average mass420.539 Da
  • Monoisotopic mass420.251190 Da
  • ChemSpider ID44210885

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(6R)-6-[(1S,2S,3E,6E,9R)-2-(Acetoxymethyl)-3-formyl-9-hydroxy-7-methyl-3,6-cyclononadien-1-yl]-2-methyl-1-hepten-3-yl acetate [ACD/IUPAC Name]
(6R)-6-[(1S,2S,3E,6E,9R)-2-(Acetoxymethyl)-3-formyl-9-hydroxy-7-methyl-3,6-cyclononadien-1-yl]-2-methyl-1-hepten-3-yl-acetat [German] [ACD/IUPAC Name]
1,4-Cyclononadiene-1-carboxaldehyde, 8-[(1R)-4-(acetyloxy)-1,5-dimethyl-5-hexen-1-yl]-9-[(acetyloxy)methyl]-7-hydroxy-5-methyl-, (1E,4E,7R,8S,9S)- [ACD/Index Name]
Acétate de (6R)-6-[(1S,2S,3E,6E,9R)-2-(acétoxyméthyl)-3-formyl-9-hydroxy-7-méthyl-3,6-cyclononadién-1-yl]-2-méthyl-1-heptén-3-yle [French] [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: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 169.7±23.6 °C
Index of Refraction: 1.512
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.46
ACD/KOC (pH 5.5): 3273.82
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.46
ACD/KOC (pH 7.4): 3273.82
Polar Surface Area: 90 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 389.8±3.0 cm3

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