ChemSpider 2D Image | 1,2-Anhydro-1-{(3E,5E)-6-[(2R,3R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-3,6-dideoxy-1,3-dimethyl-4-O-methylhexitol | C25H42O6

1,2-Anhydro-1-{(3E,5E)-6-[(2R,3R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-3,6-dideoxy-1,3-dimethyl-4-O-methylhexitol

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID78445508

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 9 defined stereocentres

More details:

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

1,2-Anhydro-1-{(3E,5E)-6-[(2R,3R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-3,6-dideoxy-1,3-dimethyl-4-O-methylhexitol [ACD/IUPAC Name]
1,2-Anhydro-1-{(3E,5E)-6-[(2R,3R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-3,6-didesoxy-1,3-dimethyl-4-O-methylhexitol [German] [ACD/IUPAC Name]
1,2-Anhydro-1-{(3E,5E)-6-[(2R,3R)-6-(carboxyméthyl)-3-méthyltétrahydro-2H-pyran-2-yl]-2-méthyl-3,5-heptadién-1-yl}-3,6-didésoxy-1,3-diméthyl-4-O-méthylhexitol [French] [ACD/IUPAC Name]
Heptitol, 2,3-anhydro-2-C-[(3E,5E)-6-[(2R,3R)-6-(carboxymethyl)tetrahydro-3-methyl-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl]-1,4,7-trideoxy-4-methyl-5-O-methyl- [ACD/Index Name]
herboxidiene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 181.9±19.4 °C
Index of Refraction: 1.497
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 17.06
ACD/KOC (pH 5.5): 124.86
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 89 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 415.2±3.0 cm3

Click to predict properties on the Chemicalize site


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