ChemSpider 2D Image | plakortone N | C26H40O4

plakortone N

  • Molecular FormulaC26H40O4
  • Average mass416.593 Da
  • Monoisotopic mass416.292664 Da
  • ChemSpider ID27022697

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,5S,6aS)-5-[12-(4-Hydroxyphenyl)dodecyl]-5,6a-dimethyltetrahydrofuro[3,2-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,5S,6aS)-5-[12-(4-Hydroxyphenyl)dodecyl]-5,6a-dimethyltetrahydrofuro[3,2-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aS,5S,6aS)-5-[12-(4-Hydroxyphényl)dodécyl]-5,6a-diméthyltétrahydrofuro[3,2-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
1267676-34-5 [RN]
D-xylo-Heptonic acid, 3,6-anhydro-2,5,7-trideoxy-6-C-[12-(4-hydroxyphenyl)dodecyl]-4-C-methyl-, γ-lactone
plakortone N
  • Miscellaneous

    • Chemical Class:

      An organic heterobicyclic compound consisting of a <locant>gamma</locant>-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge <ital>Plakinastre lla clathrata</ital>. ChEBI CHEBI:68421
      An organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastre; lla clathrata. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68421
      An organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. ChEBI CHEBI:68421

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 182.7±20.8 °C
Index of Refraction: 1.519
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67252.40
ACD/KOC (pH 5.5): 99369.02
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 67132.95
ACD/KOC (pH 7.4): 99192.55
Polar Surface Area: 56 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 396.5±3.0 cm3

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