ChemSpider 2D Image | (+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol | C31H40O8

(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID26629506

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol
4-[(1S,2S)-1-Hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[(1S,2S)-1-Hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol [ACD/IUPAC Name]
4-[(1S,2S)-1-Hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-méthoxyphényl)-2,3-diméthylbutyl]-2,6-diméthoxyphénoxy}propyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-hydroxy-α-[(1S)-1-[4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy]ethyl]-3-methoxy-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.4±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 151.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2436.16
ACD/KOC (pH 5.5): 9242.58
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2425.86
ACD/KOC (pH 7.4): 9203.52
Polar Surface Area: 107 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 459.0±3.0 cm3

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