ChemSpider 2D Image | (4S,4aR,5aS,9aR,9bR)-2,9-Di[(4E)-4-hexenoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-one | C28H36O9

(4S,4aR,5aS,9aR,9bR)-2,9-Di[(4E)-4-hexenoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-one

  • Molecular FormulaC28H36O9
  • Average mass516.580 Da
  • Monoisotopic mass516.235962 Da
  • ChemSpider ID9447318

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,4aR,5aS,9aR,9bR)-2,9-Di[(4E)-4-hexenoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-on [German] [ACD/IUPAC Name]
(4S,4aR,5aS,9aR,9bR)-2,9-Di[(4E)-4-hexenoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-one [ACD/IUPAC Name]
(4S,4aR,5aS,9aR,9bR)-2,9-Di[(4E)-4-hexenoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tétraméthyl-4a,5a,9a,9b-tétrahydrodibenzo[b,d]furan-3(4H)-one [French] [ACD/IUPAC Name]
3(4H)-Dibenzofuranone, 4a,5a,9a,9b-tetrahydro-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-2,9-bis[(4E)-1-oxo-4-hexen-1-yl]-, (4S,4aR,5aS,9aR,9bR)- [ACD/Index Name]
tetrahydrobisvertinolone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 239.1±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 10.84
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 377.4±3.0 cm3

Click to predict properties on the Chemicalize site


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