ChemSpider 2D Image | (1R,2R,6R,7R,8R,9R,12S,13S)-12,13-Dihydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-9-yl 2-(butyryloxy)butanoate | C28H46O8

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

  • Molecular FormulaC28H46O8
  • Average mass510.660 Da
  • Monoisotopic mass510.319275 Da
  • ChemSpider ID35516988

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-Dihydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9,13-dimethyl-3-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl-2-(butyryloxy)butanoat [German] [ACD/IUPAC Name]
(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-Dihydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9,13-dimethyl-3-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl 2-(butyryloxy)butanoate [ACD/IUPAC Name]
2-(Butyryloxy)butanoate de (1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-6-[(2R)-1-hydroxy-2-propanyl]-9,13-diméthyl-3-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(1-oxobutoxy)-, (4R,4aR,5R,6R,9S,10S,12R,12aR)-tetradecahydro-9,10-dihydroxy-4-[(1R)-2-hydroxy-1-methylethyl]-6,10-dimethyl-1-methylene-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 191.2±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 719.08
ACD/KOC (pH 5.5): 3859.09
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 719.08
ACD/KOC (pH 7.4): 3859.09
Polar Surface Area: 123 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 435.0±5.0 cm3

Click to predict properties on the Chemicalize site


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