ChemSpider 2D Image | 4-[(1S,2S,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-1,2-benzenediol | C19H22O6

4-[(1S,2S,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-1,2-benzenediol

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID128924797

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,3-Naphthalenedimethanol, 1-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-, (1S,2S,3R)- [ACD/Index Name]
4-[(1S,2S,3R)-7-Hydroxy-2,3-bis(hydroxyméthyl)-6-méthoxy-1,2,3,4-tétrahydro-1-naphtalényl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(1S,2S,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(1S,2S,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-1-naphthalinyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
26194-57-0 [RN]
Isotaxiresinol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.44
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 135.21
Polar Surface Area: 110 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 256.9±3.0 cm3

Click to predict properties on the Chemicalize site


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