ChemSpider 2D Image | {(3S,4S,6S)-6-[(2S,4R,5E)-2,4-Diethyl-5-octen-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetic acid | C22H40O4

{(3S,4S,6S)-6-[(2S,4R,5E)-2,4-Diethyl-5-octen-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetic acid

  • Molecular FormulaC22H40O4
  • Average mass368.551 Da
  • Monoisotopic mass368.292664 Da
  • ChemSpider ID29215617

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(3S,4S,6S)-6-[(2S,4R,5E)-2,4-Diethyl-5-octen-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetic acid [ACD/IUPAC Name]
{(3S,4S,6S)-6-[(2S,4R,5E)-2,4-Diethyl-5-octen-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}essigsäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 6-[(2S,4R,5E)-2,4-diethyl-5-octen-1-yl]-4,6-diethyl-, (3S,4S,6S)- [ACD/Index Name]
Acide {(3S,4S,6S)-6-[(2S,4R,5E)-2,4-diéthyl-5-octén-1-yl]-4,6-diéthyl-1,2-dioxan-3-yl}acétique [French] [ACD/IUPAC Name]
plakortide S

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

Density: 0.9±0.1 g/cm3
Boiling Point: 451.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 141.1±13.6 °C
Index of Refraction: 1.458
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 4187.46
ACD/KOC (pH 5.5): 6394.17
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 67.12
ACD/KOC (pH 7.4): 102.50
Polar Surface Area: 56 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 391.3±3.0 cm3

Click to predict properties on the Chemicalize site


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