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Search term: 77001836 (Found by CSID)
ChemSpider 2D Image | merochlorin E | C26H33ClO5

merochlorin E

  • Molecular FormulaC26H33ClO5
  • Average mass460.990 Da
  • Monoisotopic mass460.201660 Da
  • ChemSpider ID77001836

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S)-3-Chlor-2,5,7-trihydroxy-3-methyl-2-(3-methyl-2-{[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]methyl}-2-buten-1-yl)-2,3-dihydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
(2R,3S)-3-Chloro-2,5,7-trihydroxy-3-méthyl-2-(3-méthyl-2-{[(1S)-2,6,6-triméthyl-2-cyclohexén-1-yl]méthyl}-2-butén-1-yl)-2,3-dihydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
(2R,3S)-3-Chloro-2,5,7-trihydroxy-3-methyl-2-(3-methyl-2-{[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]methyl}-2-buten-1-yl)-2,3-dihydro-1,4-naphthalenedione [ACD/IUPAC Name]
1,4-Naphthalenedione, 3-chloro-2,3-dihydro-2,5,7-trihydroxy-3-methyl-2-[3-methyl-2-[[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]methyl]-2-buten-1-yl]-, (2R,3S)- [ACD/Index Name]
merochlorin E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 308363.03
ACD/KOC (pH 5.5): 281411.16
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 17588.63
ACD/KOC (pH 7.4): 16051.33
Polar Surface Area: 95 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 362.6±5.0 cm3

Click to predict properties on the Chemicalize site


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