ChemSpider 2D Image | 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}-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol | C30H38O5

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}-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol

  • Molecular FormulaC30H38O5
  • Average mass478.620 Da
  • Monoisotopic mass478.271912 Da
  • ChemSpider ID23293107

  • 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, 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]-2-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
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-(3-methylbut-2-en-1-yl)benzene-1,3-diol
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}-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol [ACD/IUPAC Name]
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}-2-(3-méthyl-2-butén-1-yl)-1,3-benzènediol [French] [ACD/IUPAC Name]
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}-2-(3-methyl-2-buten-1-yl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
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-(3-methylbut-2-en-1-yl)benzene-1,3-diol
schweinfurthin F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.2±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 143.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 90796.45
ACD/KOC (pH 5.5): 123184.93
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90358.47
ACD/KOC (pH 7.4): 122590.72
Polar Surface Area: 79 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 409.3±3.0 cm3

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