ChemSpider 2D Image | Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-{(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-3,4-dihydro-2H-chromen-6-yl}-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthe
ne-4a-carboxylate | C32H30O14

Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-{(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-3,4-dihydro-2H-chromen-6-yl}-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthe ne-4a-carboxylate

  • Molecular FormulaC32H30O14
  • Average mass638.572 Da
  • Monoisotopic mass638.163574 Da
  • ChemSpider ID44210800
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,4R,4aR)-1,4,8-Trihydroxy-7-{(2S)-5-hydroxy-2-(méthoxycarbonyl)-2-[(2R,3S)-3-méthyl-5-oxotétrahydro-2-furanyl]-4-oxo-3,4-dihydro-2H-chromén-6-yl}-3-méthyl-9-oxo-2,3,4,9-tétrahydro-4aH-xanthène-4a-c arboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Xanthene-4a-carboxylic acid, 7-[(2S)-3,4-dihydro-5-hydroxy-2-(methoxycarbonyl)-4-oxo-2-[(2R,3S)-tetrahydro-3-methyl-5-oxo-2-furanyl]-2H-1-benzopyran-6-yl]-2,3,4,9-tetrahydro-1,4,8-trihydroxy-3-met hyl-9-oxo-, methyl ester, (3S,4R,4aR)- [ACD/Index Name]
Methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-{(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-3,4-dihydro-2H-chromen-6-yl}-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthe ne-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4R,4aR)-1,4,8-trihydroxy-7-{(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-3,4-dihydro-2H-chromen-6-yl}-3-methyl-9-oxo-2,3,4,9-tetrahydro-4aH-xanthe n-4a-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 870.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 282.1±27.8 °C
Index of Refraction: 1.686
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 8.25
ACD/KOC (pH 5.5): 62.34
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 87.2±5.0 dyne/cm
Molar Volume: 396.0±5.0 cm3

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