ChemSpider 2D Image | (3'R,3aR,4'S,5R,5aS,6'R,11aS,11bR)-3',4',7-Trihydroxy-6'-methyl-11a-(2-oxopropyl)-3',3a,4',5',5a,6',11a,11b-octahydrospiro[benzo[g]furo[3,2-c]isochromene-5,2'-pyran]-2,6,11(3H)-trione | C23H24O10

(3'R,3aR,4'S,5R,5aS,6'R,11aS,11bR)-3',4',7-Trihydroxy-6'-methyl-11a-(2-oxopropyl)-3',3a,4',5',5a,6',11a,11b-octahydrospiro[benzo[g]furo[3,2-c]isochromene-5,2'-pyran]-2,6,11(3H)-trione

  • Molecular FormulaC23H24O10
  • Average mass460.431 Da
  • Monoisotopic mass460.136932 Da
  • ChemSpider ID28643200

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3'R,3aR,4'S,5R,5aS,6'R,11aS,11bR)-3',4',7-Trihydroxy-6'-methyl-11a-(2-oxopropyl)-3',3a,4',5',5a,6',11a,11b-octahydrospiro[benzo[g]furo[3,2-c]isochromene-5,2'-pyran]-2,6,11(3H)-trione [ACD/IUPAC Name]
Spiro[5H-furo[3,2-b]naphtho[2,3-d]pyran-5,2'-[2H]pyran]-2,6,11(3H)-trione, 3',3a,4',5',5a,6',11a,11b-octahydro-3',4',7-trihydroxy-6'-methyl-11a-(2-oxopropyl)-, (3'R,3aR,4'S,5R,5aS,6'R,11aS,11bR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 801.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 280.7±27.8 °C
Index of Refraction: 1.652
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 122.96
ACD/KOC (pH 5.5): 1075.57
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 26.73
ACD/KOC (pH 7.4): 233.79
Polar Surface Area: 157 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 293.9±5.0 cm3

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