ChemSpider 2D Image | (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid | C32H48O7

(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID35034324
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid [ACD/IUPAC Name]
(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatriensäure [German] [ACD/IUPAC Name]
(2e,4s,5s,6e,8e)-10-{(2r,3s,6s,8r,9s)-9-Butyl-8-[(1e,3e)-4-Carboxy-3-Methylbuta-1,3-Dien-1-Yl]-3-Methyl-1,7-Dioxaspiro[5.5]undec-2-Yl}-5-Hydroxy-4,8-Dimethyldeca-2,6,8-Trienoic Acid
2,6,8-Decatrienoic acid, 10-[(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl-, (2E,4S,5S,6E,8E)- [ACD/Index Name]
Acide (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-3-méthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-5-hydroxy-4,8-diméthyl-2,6,8-décatriénoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 736.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.7±6.0 kJ/mol
Flash Point: 230.5±26.4 °C
Index of Refraction: 1.550
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 256.34
ACD/KOC (pH 5.5): 550.69
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 481.7±5.0 cm3

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