ChemSpider 2D Image | (6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid | C25H36O4

(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID21106251
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-carbonsäure [German] [ACD/IUPAC Name]
(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-carboxylic acid, 3-(1,1-dimethylheptyl)-6a,9,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6aR,10aR)- [ACD/Index Name]
Acide (6aR,10aR)-1-hydroxy-6,6-diméthyl-3-(2-méthyl-2-octanyl)-6a,9,10,10a-tétrahydro-6H-benzo[c]chromène-9-carboxylique [French] [ACD/IUPAC Name]
137945-48-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 157.2±22.2 °C
Index of Refraction: 1.532
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 9735.34
ACD/KOC (pH 5.5): 10048.12
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 168.69
ACD/KOC (pH 7.4): 174.11
Polar Surface Area: 67 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 370.9±3.0 cm3

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