ChemSpider 2D Image | iodocallophycoic acid A | C27H34Br2I2O3

iodocallophycoic acid A

  • Molecular FormulaC27H34Br2I2O3
  • Average mass820.174 Da
  • Monoisotopic mass817.896362 Da
  • ChemSpider ID61708466
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-{[(1S,2S,3S,6E)-3-Brom-2-{2-[(1S,3S,6E)-3-brom-6-(iodmethylen)-2,2-dimethylcyclohexyl]ethyl}-6-(iodmethylen)-2-methylcyclohexyl]methyl}-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-{[(1S,2S,3S,6E)-3-Bromo-2-{2-[(1S,3S,6E)-3-bromo-6-(iodomethylene)-2,2-dimethylcyclohexyl]ethyl}-6-(iodomethylene)-2-methylcyclohexyl]methyl}-4-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-{[(1S,2S,3S,6E)-3-bromo-2-{2-[(1S,3S,6E)-3-bromo-6-(iodométhylène)-2,2-diméthylcyclohexyl]éthyl}-6-(iodométhylène)-2-méthylcyclohexyl]méthyl}-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(1S,2S,3S,6E)-3-bromo-2-[2-[(1S,3S,6E)-3-bromo-6-(iodomethylene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylene)-2-methylcyclohexyl]methyl]-4-hydroxy- [ACD/Index Name]
iodocallophycoic acid A

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

Density: 1.9±0.1 g/cm3
Boiling Point: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 168.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 11.36
ACD/LogD (pH 5.5): 9.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 973319.69
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 88180.51
ACD/KOC (pH 7.4): 20548.90
Polar Surface Area: 58 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 440.4±3.0 cm3

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