ChemSpider 2D Image | (1S,2S,3R,4S,6R,7R,9R)-9-Acetoxy-1,6-dihydroxy-6,7,11,14,14-pentamethyl-6',8,12-trioxo-6'H-spiro[5-oxatricyclo[8.3.1.0~3,7~]tetradec-10-ene-4,3'-pyran]-2-yl benzoate | C31H34O11

(1S,2S,3R,4S,6R,7R,9R)-9-Acetoxy-1,6-dihydroxy-6,7,11,14,14-pentamethyl-6',8,12-trioxo-6'H-spiro[5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-4,3'-pyran]-2-yl benzoate

  • Molecular FormulaC31H34O11
  • Average mass582.595 Da
  • Monoisotopic mass582.210083 Da
  • ChemSpider ID9050864

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,3R,4S,6R,7R,9R)-9-Acetoxy-1,6-dihydroxy-6,7,11,14,14-pentamethyl-6',8,12-trioxo-6'H-spiro[5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-4,3'-pyran]-2-yl benzoate [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 248.5±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.24
ACD/KOC (pH 5.5): 1234.11
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.22
ACD/KOC (pH 7.4): 1233.97
Polar Surface Area: 163 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 414.6±5.0 cm3

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