ChemSpider 2D Image | (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid | C19H22O9

(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid

  • Molecular FormulaC19H22O9
  • Average mass394.373 Da
  • Monoisotopic mass394.126373 Da
  • ChemSpider ID26607222

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid
4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
4-{[(1S,2S)-1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-propanyl]oxy}-3,5-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-méthoxyphényl)-2-propanyl]oxy}-3,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]oxy]-3,5-dimethoxy- [ACD/Index Name]
4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797768/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 240.8±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 286.3±3.0 cm3

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