ChemSpider 2D Image | (1R,2S)-8-[(2S)-3-({2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadien-1-yl]-6-methoxybenzyl}oxy)-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one | C40H46O10

(1R,2S)-8-[(2S)-3-({2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadien-1-yl]-6-methoxybenzyl}oxy)-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one

  • Molecular FormulaC40H46O10
  • Average mass686.787 Da
  • Monoisotopic mass686.309082 Da
  • ChemSpider ID40256637

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S)-8-[(2S)-3-({2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadien-1-yl]-6-methoxybenzyl}oxy)-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-on [German] [ACD/IUPAC Name]
(1R,2S)-8-[(2S)-3-({2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadien-1-yl]-6-methoxybenzyl}oxy)-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-2-isopropenyl-5-methyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one [ACD/IUPAC Name]
(1R,2S)-8-[(2S)-3-({2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadién-1-yl]-6-méthoxybenzyl}oxy)-2-hydroxy-3-méthylbutyl]-1,11-dihydroxy-2-isopropényl-5-méthyl-2,3-dihydropyrano[3,2-a]xanthén-12(1H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthen-12(1H)-one, 8-[(2S)-3-[[2-[(1E,3R,4S,5E)-3,4-dihydroxy-1,5-heptadien-1-yl]-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-2,3-dihydro-1,11-dihydroxy-5-methyl-2-(1-methylethenyl )-, (1R,2S)- [ACD/Index Name]
Varioxiranol G

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

Density: 1.3±0.1 g/cm3
Boiling Point: 880.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 269.5±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 190.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7902.88
ACD/KOC (pH 5.5): 21335.63
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3059.50
ACD/KOC (pH 7.4): 8259.81
Polar Surface Area: 155 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 532.9±3.0 cm3

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