ChemSpider 2D Image | (1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-6-(1-hydroxy-2-propanyl)-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-3-en-10-yl 2-(butyryloxy)butanoate | C28H44O8

(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-6-(1-hydroxy-2-propanyl)-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl 2-(butyryloxy)butanoate

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID28945601

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-6-(1-hydroxy-2-propanyl)-3,9-dimethyl-13-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl-2-(butyryloxy)butanoat [German] [ACD/IUPAC Name]
(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-Dihydroxy-6-(1-hydroxy-2-propanyl)-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl 2-(butyryloxy)butanoate [ACD/IUPAC Name]
2-(Butyryloxy)butanoate de (1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-(1-hydroxy-2-propanyl)-3,9-diméthyl-13-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-3-én-10-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(1-oxobutoxy)-, (4R,4aR,5R,6R,7S,9S,12R,12aR)-3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-6,9-dihydroxy-4-(2-hydroxy-1-methylethyl)-1,6-dimethyl-10-methylene-5,12-epoxybenzocyclodecen-7 -yl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 624.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 196.9±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.94
ACD/KOC (pH 5.5): 2850.45
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.94
ACD/KOC (pH 7.4): 2850.45
Polar Surface Area: 123 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 428.4±5.0 cm3

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