ChemSpider 2D Image | (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid | C33H50O8

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

  • Molecular FormulaC33H50O8
  • Average mass574.745 Da
  • Monoisotopic mass574.350586 Da
  • ChemSpider ID8048630

  • 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,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methoxy-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,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methoxy-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,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-methoxy-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,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methoxy-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,8S,9R)-9-butyl-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-9-méthoxy-3-méthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-5-hydroxy-4,8-diméthyl-2,6,8-décatriénoïque [French] [ACD/IUPAC Name]
(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methyl-buta-1,3-dienyl)-9-methoxy-3-methyl-1,7-dioxa-spiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl-deca-2,6,8-trienoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.3±6.0 kJ/mol
Flash Point: 231.0±26.4 °C
Index of Refraction: 1.548
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 221.82
ACD/KOC (pH 5.5): 496.53
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 503.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement