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Search term: ZXTNUXWETZFRPB-SYZFGPMRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(Allyloxy)-5-[(1Z)-2-methyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}-1-propen-1-yl]benzoic acid | C21H25NO9

2-(Allyloxy)-5-[(1Z)-2-methyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}-1-propen-1-yl]benzoic acid

  • Molecular FormulaC21H25NO9
  • Average mass435.424 Da
  • Monoisotopic mass435.152924 Da
  • ChemSpider ID23186346

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-(Allyloxy)-5-[(1Z)-2-methyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}-1-propen-1-yl]benzoesäure [German] [ACD/IUPAC Name]
2-(Allyloxy)-5-[(1Z)-2-methyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}-1-propen-1-yl]benzoic acid [ACD/IUPAC Name]
5-[(1Z)-2-methyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}prop-1-en-1-yl]-2-(prop-2-en-1-yloxy)benzoic acid
Acide 2-(allyloxy)-5-[(1Z)-2-méthyl-3-oxo-3-{[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]amino}-1-propén-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(1Z)-3-[[(3aS,4R,5R,6S,7R,7aR)-hexahydro-4,6,7-trihydroxy-1,3-benzodioxol-5-yl]amino]-2-methyl-3-oxo-1-propen-1-yl]-2-(2-propen-1-yloxy)- [ACD/Index Name]
2-Allyloxy-5-[(Z)-2-((3aS,7R,7aR)-4,6,7-trihydroxy-hexahydro-benzo[1,3]dioxol-5-ylcarbamoyl)-propenyl]-benzoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 797.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 436.1±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 298.0±5.0 cm3

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