ChemSpider 2D Image | (2R,3S,11aR,11bR)-9,11a,11b-Trihydroxy-7-[(2S,3R)-3-hydroxy-2-butanyl]-2,3,4,8-tetramethyl-2,3,11a,11b-tetrahydro-5H-furo[3,2-c]xanthen-5-one | C23H28O7

(2R,3S,11aR,11bR)-9,11a,11b-Trihydroxy-7-[(2S,3R)-3-hydroxy-2-butanyl]-2,3,4,8-tetramethyl-2,3,11a,11b-tetrahydro-5H-furo[3,2-c]xanthen-5-one

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID26618853
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2R,3S,11aR,11bR)-9,11a,11b-Trihydroxy-7-[(2S,3R)-3-hydroxy-2-butanyl]-2,3,4,8-tetramethyl-2,3,11a,11b-tetrahydro-5H-furo[3,2-c]xanthen-5-on [German] [ACD/IUPAC Name]
(2R,3S,11aR,11bR)-9,11a,11b-Trihydroxy-7-[(2S,3R)-3-hydroxy-2-butanyl]-2,3,4,8-tetramethyl-2,3,11a,11b-tetrahydro-5H-furo[3,2-c]xanthen-5-one [ACD/IUPAC Name]
(2R,3S,11aR,11bR)-9,11a,11b-Trihydroxy-7-[(2S,3R)-3-hydroxy-2-butanyl]-2,3,4,8-tétraméthyl-2,3,11a,11b-tétrahydro-5H-furo[3,2-c]xanthén-5-one [French] [ACD/IUPAC Name]
5H-Furo[3,2-c]xanthen-5-one, 2,3,11a,11b-tetrahydro-9,11a,11b-trihydroxy-7-[(1S,2R)-2-hydroxy-1-methylpropyl]-2,3,4,8-tetramethyl-, (2R,3S,11aR,11bR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 234.4±25.0 °C
Index of Refraction: 1.647
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.35
ACD/KOC (pH 5.5): 2235.23
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 328.02
ACD/KOC (pH 7.4): 2186.37
Polar Surface Area: 116 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 297.6±5.0 cm3

Click to predict properties on the Chemicalize site






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