ChemSpider 2D Image | (1R,2R,3S)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid | C20H22O10

(1R,2R,3S)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC20H22O10
  • Average mass422.383 Da
  • Monoisotopic mass422.121307 Da
  • ChemSpider ID57312158

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,3S)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1R,2R,3S)-1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-(3,4-dihydroxy-5-methoxyphenyl)-1,2,3,4-tetrahydro-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-, (1R,2R,3S)- [ACD/Index Name]
Acide (1R,2R,3S)-1-(3,4-dihydroxy-5-méthoxyphényl)-2,3,7-trihydroxy-3-(hydroxyméthyl)-6-méthoxy-1,2,3,4-tétrahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
Plicatic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 731.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 259.7±26.4 °C
Index of Refraction: 1.693
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 88.2±3.0 dyne/cm
Molar Volume: 265.4±3.0 cm3

Click to predict properties on the Chemicalize site


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