ChemSpider 2D Image | 3-Hydroxy-1,2-propanediyl bis(7-{(2S,3S)-3-[(4Z,6Z)-4,6-nonadien-1-yl]-2-oxiranyl}-4,6-heptadiynoate) | C39H48O7

3-Hydroxy-1,2-propanediyl bis(7-{(2S,3S)-3-[(4Z,6Z)-4,6-nonadien-1-yl]-2-oxiranyl}-4,6-heptadiynoate)

  • Molecular FormulaC39H48O7
  • Average mass628.794 Da
  • Monoisotopic mass628.340027 Da
  • ChemSpider ID78437749

  • 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

3-Hydroxy-1,2-propandiyl-bis(7-{(2S,3S)-3-[(4Z,6Z)-4,6-nonadien-1-yl]-2-oxiranyl}-4,6-heptadiinoat) [German] [ACD/IUPAC Name]
3-Hydroxy-1,2-propanediyl bis(7-{(2S,3S)-3-[(4Z,6Z)-4,6-nonadien-1-yl]-2-oxiranyl}-4,6-heptadiynoate) [ACD/IUPAC Name]
4,6-Heptadiynoic acid, 7-[(2S,3S)-3-[(4Z,6Z)-4,6-nonadien-1-yl]oxiranyl]-, 1-(hydroxymethyl)-1,2-ethanediyl ester [ACD/Index Name]
Bis(7-{(2S,3S)-3-[(4Z,6Z)-4,6-nonadién-1-yl]-2-oxiranyl}-4,6-heptadiynoate) de 3-hydroxy-1,2-propanediyle [French] [ACD/IUPAC Name]
Lycogaride F

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

Density: 1.1±0.1 g/cm3
Boiling Point: 762.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 228.4±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 2
ACD/LogP: 9.67
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 356959.13
ACD/KOC (pH 5.5): 328198.91
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 356958.75
ACD/KOC (pH 7.4): 328198.53
Polar Surface Area: 98 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 550.5±5.0 cm3

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