ChemSpider 2D Image | (1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(Butyryloxy)-2-propanyl]-9,12-dihydroxy-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.0~2,7~]pentadec-3-en-10-yl 2-acetoxybutanoate | C30H46O9

(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(Butyryloxy)-2-propanyl]-9,12-dihydroxy-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl 2-acetoxybutanoate

  • Molecular FormulaC30H46O9
  • Average mass550.681 Da
  • Monoisotopic mass550.314209 Da
  • ChemSpider ID35516986

  • 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,10S,12S)-6-[(2R)-1-(Butyryloxy)-2-propanyl]-9,12-dihydroxy-3,9-dimethyl-13-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl-2-acetoxybutanoat [German] [ACD/IUPAC Name]
(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(Butyryloxy)-2-propanyl]-9,12-dihydroxy-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl 2-acetoxybutanoate [ACD/IUPAC Name]
2-Acétoxybutanoate de (1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-(butyryloxy)-2-propanyl]-9,12-dihydroxy-3,9-diméthyl-13-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-3-én-10-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(acetyloxy)-, (4R,4aR,5R,6R,7S,9S,12R,12aR)-3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-6,9-dihydroxy-1,6-dimethyl-10-methylene-4-[(1R)-1-methyl-2-(1-oxobutoxy)ethyl]-5,12-epoxybenzocyc lodecen-7-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: 631.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.0±6.0 kJ/mol
Flash Point: 194.2±25.0 °C
Index of Refraction: 1.531
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1363.80
ACD/KOC (pH 5.5): 6101.74
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1363.80
ACD/KOC (pH 7.4): 6101.73
Polar Surface Area: 129 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 466.0±5.0 cm3

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