ChemSpider 2D Image | acremochlorin B | C23H29ClO5

acremochlorin B

  • Molecular FormulaC23H29ClO5
  • Average mass420.926 Da
  • Monoisotopic mass420.170349 Da
  • ChemSpider ID114271625

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Chlor-5-{(2E)-5-[(1R)-2,2-dimethyl-6-methylen-3-oxocyclohexyl]-3-methyl-2-penten-1-yl}-4,6-dihydroxy-2-methylbenzoesäure [German] [ACD/IUPAC Name]
3-Chloro-5-{(2E)-5-[(1R)-2,2-dimethyl-6-methylene-3-oxocyclohexyl]-3-methyl-2-penten-1-yl}-4,6-dihydroxy-2-methylbenzoic acid [ACD/IUPAC Name]
Acide 3-chloro-5-{(2E)-5-[(1R)-2,2-diméthyl-6-méthylène-3-oxocyclohexyl]-3-méthyl-2-pentén-1-yl}-4,6-dihydroxy-2-méthylbenzoïque [French] [ACD/IUPAC Name]
acremochlorin B
Benzoic acid, 3-chloro-5-[(2E)-5-[(1R)-2,2-dimethyl-6-methylene-3-oxocyclohexyl]-3-methyl-2-penten-1-yl]-4,6-dihydroxy-2-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 308.1±24.3 °C
Index of Refraction: 1.588
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 45.71
ACD/KOC (pH 5.5): 69.74
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 29.80
ACD/KOC (pH 7.4): 45.46
Polar Surface Area: 95 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 333.4±5.0 cm3

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