ChemSpider 2D Image | (8a'S)-6'-Hydroxy-5'-methoxy-1'-(~2~H_3_)methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one | C18H16D3NO3

(8a'S)-6'-Hydroxy-5'-methoxy-1'-(2H3)methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

  • Molecular FormulaC18H16D3NO3
  • Average mass300.367 Da
  • Monoisotopic mass300.155334 Da
  • ChemSpider ID128919143

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8a'S)-6'-Hydroxy-5'-methoxy-1'-(2H3)methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-6'-hydroxy-5'-methoxy-1'-(methyl-d3)-, (8a'S)- [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: 470.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 238.5±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 4.77
ACD/KOC (pH 7.4): 84.93
Polar Surface Area: 50 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 223.3±5.0 cm3

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