ChemSpider 2D Image | (1S,2R,3S,5R,6R,7R,9R,12S)-12-(2-Hydroxy-2-propanyl)-7-methyl-11-oxo-2H-spiro[4,10-dioxatetracyclo[7.2.1.0~2,7~.0~3,5~]dodecane-6,2'-oxiran]-2-yl acetate | C17H22O7

(1S,2R,3S,5R,6R,7R,9R,12S)-12-(2-Hydroxy-2-propanyl)-7-methyl-11-oxo-2H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxiran]-2-yl acetate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID34966864

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,3S,5R,6R,7R,9R,12S)-12-(2-Hydroxy-2-propanyl)-7-methyl-11-oxo-2H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxiran]-2-yl acetate [ACD/IUPAC Name]
[(1S,2R,3S,5R,6R,7R,9R,12S)-12-(2-hydroxypropan-2-yl)-7-methyl-11-oxospiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-2-yl] acetate
1432063-63-2 [RN]
6-O-Acetylcoriatin
MFCD20274923

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 185.0±23.6 °C
Index of Refraction: 1.588
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.39
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.39
Polar Surface Area: 98 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 235.3±5.0 cm3

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