ChemSpider 2D Image | methyl briareolate | C31H46O9

methyl briareolate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID10474139
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S,3S,4R,6S,7S,8R,11R)-6-Acetoxy-14-[(2R)-1-methoxy-1-oxo-2-propanyl]-3,7,11-trimethyl-15-oxatricyclo[9.3.1.02,7]pentadeca-1(14),12-dien-4,8-diyl-dibutanoat [German] [ACD/IUPAC Name]
(2S,3S,4R,6S,7S,8R,11R)-6-Acetoxy-14-[(2R)-1-methoxy-1-oxo-2-propanyl]-3,7,11-trimethyl-15-oxatricyclo[9.3.1.02,7]pentadeca-1(14),12-diene-4,8-diyl dibutanoate [ACD/IUPAC Name]
5,9-Epoxybenzocyclodecene-6-acetic acid, 1-(acetyloxy)-1,2,3,4,4a,9,10,11,12,12a-decahydro-α,4,9,12a-tetramethyl-3,12-bis(1-oxobutoxy)-, methyl ester, (αR,1S,3R,4S,4aS,9R,12R,12aS)- [ACD/Index Name]
Dibutanoate de (2S,3S,4R,6S,7S,8R,11R)-6-acétoxy-14-[(2R)-1-méthoxy-1-oxo-2-propanyl]-3,7,11-triméthyl-15-oxatricyclo[9.3.1.02,7]pentadéca-1(14),12-diène-4,8-diyle [French] [ACD/IUPAC Name]
methyl briareolate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 247.2±30.2 °C
Index of Refraction: 1.519
Molar Refractivity: 147.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10507.45
ACD/KOC (pH 5.5): 26313.40
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10507.45
ACD/KOC (pH 7.4): 26313.40
Polar Surface Area: 114 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 487.0±5.0 cm3

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