Found 13 results

Search term: MF = 'C_{33}H_{35}ClO_{11}'
ChemSpider 2D Image | Methyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-ylidene]vinyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxo-1'H,4H-spiro[1,3-b enzodioxine-2,2'-bicyclo[2.2.2]oct[5]ene]-1'-carboxylate | C33H35ClO11

Methyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-ylidene]vinyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxo-1'H,4H-spiro[1,3-b enzodioxine-2,2'-bicyclo[2.2.2]oct[5]ene]-1'-carboxylate

  • Molecular FormulaC33H35ClO11
  • Average mass643.077 Da
  • Monoisotopic mass642.186768 Da
  • ChemSpider ID78437313

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

Methyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-ylidene]vinyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxo-1'H,4H-spiro[1,3-b enzodioxine-2,2'-bicyclo[2.2.2]oct[5]ene]-1'-carboxylate [ACD/IUPAC Name]
Spiro[4H-1,3-benzodioxin-2,2'-bicyclo[2.2.2]oct[5]ene]-1'-carboxylic acid, 4'-chloro-8'-[2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-ylidene]ethenyl]-5-hydroxy-5 '-methoxy-7,8'-dimethyl-3',4-dioxo-, methyl ester, (1'S,2R,4'R,8'S)- [ACD/Index Name]
Chloropestolide B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 855.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 471.0±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 159.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4014.87
ACD/KOC (pH 5.5): 13095.75
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1154.10
ACD/KOC (pH 7.4): 3764.45
Polar Surface Area: 161 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 440.2±5.0 cm3

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