ChemSpider 2D Image | dinophysistoxin-1 | C45H70O13

dinophysistoxin-1

  • Molecular FormulaC45H70O13
  • Average mass819.029 Da
  • Monoisotopic mass818.481628 Da
  • ChemSpider ID27025187

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5S,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-Dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[f uran-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(1R,2E)-3-[(2R,4a'R,5S,6'S,8'R,8a'S)-6'-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl]octahydro-8'-hydroxy ;-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-1-methyl-2-propen-1-yl]-α,5-dihydroxy-α,10-dimethyl-, (αR,2S,5R,6R,8S)- [ACD/Index Name]
dinophysistoxin-1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 923.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.4±6.0 kJ/mol
Flash Point: 267.9±27.8 °C
Index of Refraction: 1.582
Molar Refractivity: 215.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 44.46
ACD/KOC (pH 5.5): 136.24
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 4.51
Polar Surface Area: 183 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 644.3±5.0 cm3

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