ChemSpider 2D Image | (1R,2R,5S,8R,9R,11S,12S)-11-Hydroxy-2,2',2',6,9,12-hexamethyl-15-methylene-6',10,14-trioxo-6'H-spiro[13-oxatetracyclo[7.5.1.0~1,11~.0~2,7~]pentadec-6-ene-5,3'-pyran]-8-yl acetate | C27H32O8

(1R,2R,5S,8R,9R,11S,12S)-11-Hydroxy-2,2',2',6,9,12-hexamethyl-15-methylene-6',10,14-trioxo-6'H-spiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-8-yl acetate

  • Molecular FormulaC27H32O8
  • Average mass484.538 Da
  • Monoisotopic mass484.209717 Da
  • ChemSpider ID35516794

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,5S,8R,9R,11S,12S)-11-Hydroxy-2,2',2',6,9,12-hexamethyl-15-methylene-6',10,14-trioxo-6'H-spiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-8-yl acetate [ACD/IUPAC Name]
11β-acetoxyisoaustinone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.4±6.0 kJ/mol
Flash Point: 227.8±25.0 °C
Index of Refraction: 1.589
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 347.06
ACD/KOC (pH 5.5): 2291.00
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.01
ACD/KOC (pH 7.4): 2284.02
Polar Surface Area: 116 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 364.7±5.0 cm3

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