ChemSpider 2D Image | (4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10,12-triol | C21H30O4

(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10,12-triol

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID35516682

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-9,10,12-triol [German] [ACD/IUPAC Name]
(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthene-9,10,12-triol [ACD/IUPAC Name]
(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-Tétraméthyl-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H-benzo[a]xanthène-9,10,12-triol [French] [ACD/IUPAC Name]
2H-Benzo[a]xanthene-9,10,12-triol, 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-4,4,6a,12b-tetramethyl-, (4aS,6aS,12S,12aS,12bS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.4±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: 251.6±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3066.27
ACD/KOC (pH 5.5): 10896.70
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3036.49
ACD/KOC (pH 7.4): 10790.88
Polar Surface Area: 70 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 293.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement