ChemSpider 2D Image | (4beta,12xi)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate | C23H32O7

(4β,12ξ)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID95601804

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2Z,4E,6S,7S)-6,7-Dihydroxy-2,4-octadiénoate de (4β,12ξ)-15-hydroxy-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
(4β,12ξ)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate [ACD/IUPAC Name]
(4β,12ξ)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl-(2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoat [German] [ACD/IUPAC Name]
2,4-Octadienoic acid, 6,7-dihydroxy-, (4β,5ξ,12ξ)-12,13-epoxy-15-hydroxytrichothec-9-en-4-yl ester, (2Z,4E,6S,7S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.597
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.38
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 79.37
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 322.2±5.0 cm3

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