Found 1 result

Search term: 113385676 (Found by CSID)
ChemSpider 2D Image | (1S)-1-[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12R)-2,8-Dihydroxy-12-isopropenyl-7-methyl-5',11-dioxodihydro-3'H-spiro[4,10-dioxatetracyclo[7.2.1.0~2,7~.0~3,5~]dodecane-6,2'-furan]-4'-yl]ethyl decanoate | C29H42O9

(1S)-1-[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12R)-2,8-Dihydroxy-12-isopropenyl-7-methyl-5',11-dioxodihydro-3'H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-furan]-4'-yl]ethyl decanoate

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID113385676

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S)-1-[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12R)-2,8-Dihydroxy-12-isopropenyl-7-methyl-5',11-dioxodihydro-3'H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-furan]-4'-yl]ethyl decanoate [ACD/IUPAC Name]
Austrobuxusin H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 226.6±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2836.94
ACD/KOC (pH 5.5): 10307.31
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2836.92
ACD/KOC (pH 7.4): 10307.25
Polar Surface Area: 132 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 419.4±5.0 cm3

Click to predict properties on the Chemicalize site


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