ChemSpider 2D Image | Cylindrol A4 | C28H39ClO6

Cylindrol A4

  • Molecular FormulaC28H39ClO6
  • Average mass507.059 Da
  • Monoisotopic mass506.243530 Da
  • ChemSpider ID8919529

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3E)-5-(3-Chlor-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-3-penten-2-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
(2R,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-3-penten-2-yl 3-methylbutanoate [ACD/IUPAC Name]
3-Méthylbutanoate de (2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-méthylphényl)-3-méthyl-1-[(1S,2R,6R)-1,2,6-triméthyl-3-oxocyclohexyl]-3-pentén-2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,2E)-4-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2-methyl-1-[[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]methyl]-2-buten-1-yl ester [ACD/Index Name]
Cylindrol A4

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 333.9±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 131825.78
ACD/KOC (pH 5.5): 152769.86
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 8928.30
ACD/KOC (pH 7.4): 10346.79
Polar Surface Area: 101 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 442.6±3.0 cm3

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