ChemSpider 2D Image | (1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-10-yl 2-thiophenecarboxyl ate | C25H32O6S

(1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-10-yl 2-thiophenecarboxyl ate

  • Molecular FormulaC25H32O6S
  • Average mass460.583 Da
  • Monoisotopic mass460.191956 Da
  • ChemSpider ID129226156

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylen-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-10-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
(1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-10-yl 2-thiophenecarboxyl ate [ACD/IUPAC Name]
2-Thiophènecarboxylate de (1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-4a,7,8-trihydroxy-1,1,3,6-tétraméthyl-9-méthylène-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodécahydro-1H-cyclopenta[a]cyclopropa[f][11]annulén -10-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, (1aR,2E,4aR,6S,7S,7aR,8R,10R,11aS)-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1H-cyclopenta[a]cyclopropa[f]cyclounde cen-10-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.45
ACD/KOC (pH 5.5): 3124.79
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 535.44
ACD/KOC (pH 7.4): 3124.71
Polar Surface Area: 132 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 351.7±5.0 cm3

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