ChemSpider 2D Image | 2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]vinyl}-1,3-benzenediol | C35H46O5

2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]vinyl}-1,3-benzenediol

  • Molecular FormulaC35H46O5
  • Average mass546.737 Da
  • Monoisotopic mass546.334534 Da
  • ChemSpider ID23293110
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,3-Benzenediol, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-[(E)-2-[(2S,4aS,9aS)-2,3,4,4a,9,9a-hexahydro-2-hydroxy-5-methoxy-1,1,4a-trimethyl-1H-xanthen-7-yl]ethenyl]- [ACD/Index Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]vinyl}-1,3-benzenediol [ACD/IUPAC Name]
2-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-méthoxy-1,1,4a-triméthyl-2,3,4,4a,9,9a-hexahydro-1H-xanthén-7-yl]vinyl}-1,3-benzènediol [French] [ACD/IUPAC Name]
2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]vinyl}-1,3-benzoldiol [German] [ACD/IUPAC Name]
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-{(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]ethenyl}benzene-1,3-diol
3-deoxyschweinfurthin B
5-[(E)-2-[(2S,4aS,9aS)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,3-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 706.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.0±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 166.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1274893.75
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1258890.63
Polar Surface Area: 79 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 485.2±3.0 cm3

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