ChemSpider 2D Image | (5R)-5-{(1S,2S,3R,4R,7S)-6-[(2E,4E)-2,4-Hexadienoyl]-3-[(4E)-4-hexenoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl}-4-hydroxy-3,5-dimethyl-2(5H)-furanone | C28H34O8

(5R)-5-{(1S,2S,3R,4R,7S)-6-[(2E,4E)-2,4-Hexadienoyl]-3-[(4E)-4-hexenoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl}-4-hydroxy-3,5-dimethyl-2(5H)-furanone

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID22842373

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5R)-5-{(1S,2S,3R,4R,7S)-6-[(2E,4E)-2,4-Hexadienoyl]-3-[(4E)-4-hexenoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl}-4-hydroxy-3,5-dimethyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-{(1S,2S,3R,4R,7S)-6-[(2E,4E)-2,4-Hexadienoyl]-3-[(4E)-4-hexenoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl}-4-hydroxy-3,5-dimethyl-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-{(1S,2S,3R,4R,7S)-6-[(2E,4E)-2,4-Hexadienoyl]-3-[(4E)-4-hexenoyl]-5,7-dihydroxy-4,7-diméthyl-8-oxobicyclo[2.2.2]oct-5-én-2-yl}-4-hydroxy-3,5-diméthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(1S,2S,3R,4R,7S)-5,7-dihydroxy-4,7-dimethyl-8-oxo-6-[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-3-[(4E)-1-oxo-4-hexen-1-yl]bicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-, (5R)- [ACD/Index Name]
(1R,4S,5Z,7R,8S)-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
(5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one
199729-13-0 [RN]
Dihydrotrichotetronine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 706.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 232.1±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 47.78
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 385.9±3.0 cm3

Click to predict properties on the Chemicalize site


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