ChemSpider 2D Image | (2E,4E)-5-{(2S,3R,6S,8R,9S)-3-Butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methyl-2,4-pentadienoic acid | C34H52O10

(2E,4E)-5-{(2S,3R,6S,8R,9S)-3-Butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methyl-2,4-pentadienoic acid

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID23329926

  • 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,4E)-5-{(2S,3R,6S,8R,9S)-3-Butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-{(2S,3R,6S,8R,9S)-3-Butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
Acide (2E,4E)-5-{(2S,3R,6S,8R,9S)-3-butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-diméthyl-2,4-octadién-1-yl]-9-méthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-3-méthyl-2,4-pentadiénoïque [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,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-3-yl] ester [ACD/Index Name]
(2E,4E)-5-{(2S,3R,6S,8R,9S)-3-butyl-3-[(3-carboxypropanoyl)oxy]-8-[(2E,4E,6S,7S)-6,8-dihydroxy-3,7-dimethylocta-2,4-dien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-3-methylpenta-2,4-dienoic acid
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,6S,7S)-6,8-dihydroxy-3,7-dimethyl-2,4-octadien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undec-3-yl] ester
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methyl-buta-1,3-dienyl)-8-((2E,4E)-(6S,7S)-6,8-dihydroxy-3,7-dimethyl-octa-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: 798.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.2±6.0 kJ/mol
Flash Point: 245.0±26.4 °C
Index of Refraction: 1.552
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 43.22
ACD/KOC (pH 5.5): 143.72
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 520.1±5.0 cm3

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