ChemSpider 2D Image | hbas#3 | C22H30O8

hbas#3

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID31150821
  • 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,8R)-8-{[3,6-Dideoxy-4-O-(4-hydroxybenzoyl)-α-L-arabino-hexopyranosyl]oxy}-2-nonenoic acid [ACD/IUPAC Name]
(2E,8R)-8-{[3,6-Didesoxy-4-O-(4-hydroxybenzoyl)-α-L-arabino-hexopyranosyl]oxy}-2-nonensäure [German] [ACD/IUPAC Name]
1355681-25-2 [RN]
2-Nonenoic acid, 8-[[3,6-dideoxy-4-O-(4-hydroxybenzoyl)-α-L-arabino-hexopyranosyl]oxy]-, (2E,8R)- [ACD/Index Name]
Acide (2E,8R)-8-{[3,6-didésoxy-4-O-(4-hydroxybenzoyl)-α-L-arabino-hexopyranosyl]oxy}-2-nonénoïque [French] [ACD/IUPAC Name]
hbas#3
(2E,8R)-8-{[3,6-dideoxy-4-O-(4-hydroxybenzoyl)-α-L-arabino-hexopyranosyl]oxy}non-2-enoic acid
8R-(3'R-hydroxy-5'R-O-(4-hydroxybenzoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid
  • Miscellaneous
    • Chemical Class:

      A 4-<element>O</element>-(<ital>p</ital>-hydroxybenzoyl)ascaroside derived from (2<stereo>E</stereo>,8<stereo>R</stereo>)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode <ital>Caenorhabd itis elegans</ital>. ChEBI CHEBI:79321
      A 4-O-(p-hydroxybenzoyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabd; itis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79321

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 216.0±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 24.65
ACD/KOC (pH 5.5): 204.36
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.73
Polar Surface Area: 123 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 332.9±5.0 cm3

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