ChemSpider 2D Image | Dimethyl (2R,2'S,3aS,7aR)-2',7a-dihydroxy-7,7a-dihydrospiro[1,3-benzodioxole-2,1'-cyclohex[3]ene]-2',3a(6H)-dicarboxylate | C16H20O8

Dimethyl (2R,2'S,3aS,7aR)-2',7a-dihydroxy-7,7a-dihydrospiro[1,3-benzodioxole-2,1'-cyclohex[3]ene]-2',3a(6H)-dicarboxylate

  • Molecular FormulaC16H20O8
  • Average mass340.325 Da
  • Monoisotopic mass340.115814 Da
  • ChemSpider ID30825473

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Dimethyl (2R,2'S,3aS,7aR)-2',7a-dihydroxy-7,7a-dihydrospiro[1,3-benzodioxole-2,1'-cyclohex[3]ene]-2',3a(6H)-dicarboxylate [ACD/IUPAC Name]
Spiro[1,3-benzodioxole-2,1'-cyclohex[3]ene]-2',3a(6H)-dicarboxylic acid, 7,7a-dihydro-2',7a-dihydroxy-, dimethyl ester, (2R,2'S,3aS,7aR)- [ACD/Index Name]
2',7a-dimethyl (2R,2'S,3aR,7aS)-2',3a-dihydroxy-3a,4,5,7a-tetrahydrospiro[1,3-benzodioxole-2,1'-cyclohexan]-3'-ene-2',7a-dicarboxylate
862542-56-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 463.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 166.3±22.2 °C
Index of Refraction: 1.590
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.95
ACD/KOC (pH 5.5): 415.48
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.95
ACD/KOC (pH 7.4): 415.38
Polar Surface Area: 112 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 237.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement