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Search term: 78437800 (Found by CSID)
ChemSpider 2D Image | Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1aR,3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-1a,2,6,7-tetrahydro-1H,3aH-cyclopropa[c][1]benzofuran-4-yl]-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxo-1'H,4H-spir o[1,3-benzodioxine-2,2'-tricyclo[4.3.1.0~3,7~]dec[4]ene]-1'-carboxylate | C32H33ClO11

Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1aR,3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-1a,2,6,7-tetrahydro-1H,3aH-cyclopropa[c][1]benzofuran-4-yl]-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxo-1'H,4H-spir o[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec[4]ene]-1'-carboxylate

  • Molecular FormulaC32H33ClO11
  • Average mass629.051 Da
  • Monoisotopic mass628.171143 Da
  • ChemSpider ID78437800

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Methyl (1'S,2R,3'S,6'R,7'S)-7'-chloro-4'-[(1aR,3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-1a,2,6,7-tetrahydro-1H,3aH-cyclopropa[c][1]benzofuran-4-yl]-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxo-1'H,4H-spir ;o[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec[4]ene]-1'-carboxylate [ACD/IUPAC Name]
Chloropupukeanolide E

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

Density: 1.6±0.1 g/cm3
Boiling Point: 856.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 471.5±34.3 °C
Index of Refraction: 1.707
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.57
ACD/KOC (pH 5.5): 1253.39
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 60.85
ACD/KOC (pH 7.4): 506.57
Polar Surface Area: 169 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 84.4±5.0 dyne/cm
Molar Volume: 386.4±5.0 cm3

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