ChemSpider 2D Image | (-)-5'-Methoxyisolariciresinol | C21H26O7

(-)-5'-Methoxyisolariciresinol

  • Molecular FormulaC21H26O7
  • Average mass390.427 Da
  • Monoisotopic mass390.167847 Da
  • ChemSpider ID34448446

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-5'-Methoxyisolariciresinol
(6S,7S,8R)-8-(4-Hydroxy-3,5-diméthoxyphényl)-6,7-bis(hydroxyméthyl)-3-méthoxy-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(6S,7S,8R)-8-(4-Hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
(6S,7S,8R)-8-(4-Hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-, (1R,2S,3S)- [ACD/Index Name]
(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
  • Miscellaneous

    • Chemical Class:

      A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of <ital>Sinocalamus affinis</ital>. ChEBI CHEBI:67648
      A lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67648, CHEBI:67648

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 318.1±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.79
ACD/KOC (pH 5.5): 190.98
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.75
ACD/KOC (pH 7.4): 190.34
Polar Surface Area: 109 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 306.5±3.0 cm3

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