ChemSpider 2D Image | (2E,4E)-6-{(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-4-methyl-2,4-hexadienoic acid | C31H44O10

(2E,4E)-6-{(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-4-methyl-2,4-hexadienoic acid

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID23329931

  • 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

(2E,4E)-6-{(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-4-methyl-2,4-hexadienoic acid [ACD/IUPAC Name]
(2E,4E)-6-{(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-4-methyl-2,4-hexadiensäure [German] [ACD/IUPAC Name]
Acide (2E,4E)-6-{(2R,3S,6S,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-méthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-4-méthyl-2,4-hexadiénoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-8-[(2E,4E)-5-carboxy-3-methyl-2,4-pentadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-3-yl] ester [ACD/Index Name]
(2E,4E)-6-{(2R,3S,6S,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-[(3-carboxypropanoyl)oxy]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-4-methylhexa-2,4-dienoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471857/
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methyl-buta-1,3-dienyl)-8-((2E,4E)-5-carboxy-3-methyl-penta-2,4-dienyl)-9-methyl-1,7-dioxa-spiro[5.5]undec-3-yl] ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 768.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 242.1±26.4 °C
Index of Refraction: 1.555
Molar Refractivity: 150.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 21.43
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 470.3±5.0 cm3

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