ChemSpider 2D Image | (3R,4aS,10aR)-3-Chloro-10a-{[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione | C26H34Cl2O6

(3R,4aS,10aR)-3-Chloro-10a-{[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione

  • Molecular FormulaC26H34Cl2O6
  • Average mass513.451 Da
  • Monoisotopic mass512.173218 Da
  • ChemSpider ID9389502

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,4aS,10aR)-3-Chlor-10a-{[(1S,3S,6S)-3-chlor-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromen-5,10-dion [German] [ACD/IUPAC Name]
(3R,4aS,10aR)-3-Chloro-10a-{[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione [ACD/IUPAC Name]
(3R,4aS,10aR)-3-Chloro-10a-{[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-triméthylcyclohexyl]méthyl}-6,8-dihydroxy-2,2,7-triméthyl-3,4,4a,10a-tétrahydro-2H-benzo[g]chromène-5,10-dione [French] [ACD/IUPAC Name]
2H-Naphtho[2,3-b]pyran-5,10-dione, 3-chloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-3,4,4a,10a-tetrahydro-6,8-dihydroxy-2,2,7-trimethyl-, (3R,4aS,10aR)- [ACD/Index Name]
11-epi-fistularin-3
E'chloro-dihydroquinone_1'
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516528/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 691.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 372.0±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67032.49
ACD/KOC (pH 5.5): 97234.45
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 9796.10
ACD/KOC (pH 7.4): 14209.80
Polar Surface Area: 104 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 376.6±5.0 cm3

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