ChemSpider 2D Image | 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID | C16H24O8

3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID

  • Molecular FormulaC16H24O8
  • Average mass344.357 Da
  • Monoisotopic mass344.147125 Da
  • ChemSpider ID25059097
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

[(2R,3S,4aR,5aS,10aR,11R,11aS)-11-Hydroxy-3-(methoxymethoxy)-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-2-yl]acetic acid [ACD/IUPAC Name]
[(2R,3S,4aR,5aS,10aR,11R,11aS)-11-Hydroxy-3-(methoxymethoxy)-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-2-yl]essigsäure [German] [ACD/IUPAC Name]
3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(METHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
Acide [(2R,3S,4aR,5aS,10aR,11R,11aS)-11-hydroxy-3-(méthoxyméthoxy)-2,3,4,4a,5a,6,9,10a,11,11a-décahydropyrano[2',3':5,6]pyrano[3,2-b]oxépin-2-yl]acétique [French] [ACD/IUPAC Name]
L-arabino-L-allo-Tetradec-12-enonic acid, 3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-<ital>b</ital>]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. ChEBI CHEBI:49465
      An organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49465

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction: 1.551
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): -2.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 256.1±5.0 cm3

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