ChemSpider 2D Image | Dinophysistoxin 2 | C44H68O13

Dinophysistoxin 2

  • Molecular FormulaC44H68O13
  • Average mass805.003 Da
  • Monoisotopic mass804.466003 Da
  • ChemSpider ID49073766

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R)-2-Hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3 H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-meth yl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, (αR,2S,5R,6R,8S)- [ACD/Index Name]
139933-46-3 [RN]
Dinophysistoxin 2
(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acidDTX 2
dinophysistoxin-2
DTX2
DTX-2

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

RH78DHY1JZ [DBID]
UNII:RH78DHY1JZ [DBID]
  • Miscellaneous

    • Chemical Class:

      A ketal that is a rare marine toxin structurally related to okadaic acid. Found yearly along with okadaic acid in Portuguese shellfish, its presence has been correlated with the occurrence of Dinophys is acta. ChEBI CHEBI:145981

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

Density: 1.3±0.1 g/cm3
Boiling Point: 921.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 269.4±27.8 °C
Index of Refraction: 1.585
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 21.76
ACD/KOC (pH 5.5): 81.68
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 183 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 627.8±5.0 cm3

Click to predict properties on the Chemicalize site


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