ChemSpider 2D Image | (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol | C31H36O11

(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol

  • Molecular FormulaC31H36O11
  • Average mass584.611 Da
  • Monoisotopic mass584.225769 Da
  • ChemSpider ID26607609

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol
(1R,2S)-1-(3-Hydroxy-2-methoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-propandiol [German] [ACD/IUPAC Name]
(1R,2S)-1-(3-Hydroxy-2-methoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-propanediol [ACD/IUPAC Name]
(1R,2S)-1-(3-Hydroxy-2-méthoxyphényl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-méthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-diméthoxyphénoxy}-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 2-[2,6-dimethoxy-4-[(1R,3aS,4R,6aS)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(3-hydroxy-2-methoxyphenyl)-, (1R,2S)- [ACD/Index Name]
(1R,2S)-1-(3-hydroxy-2-methoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797775/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 830.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.4±3.0 kJ/mol
Flash Point: 455.8±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 151.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.90
ACD/KOC (pH 5.5): 285.26
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.74
ACD/KOC (pH 7.4): 282.84
Polar Surface Area: 146 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 440.1±3.0 cm3

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