ChemSpider 2D Image | Bisvertinolone | C28H32O8

Bisvertinolone

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID24693339
  • 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,9aS,9bS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-4,4a,6,8-tetrahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-on [German] [ACD/IUPAC Name]
(4S,4aR,5aS,9aS,9bS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-4,4a,6,8-tetrahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-one [ACD/IUPAC Name]
(4S,4aR,5aS,9aS,9bS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-4,4a,6,8-tétrahydroxy-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-4,4a,6,8-tetrahydroxy-4,5a,7,9b-tetramethyl-2,9-bis[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-, (4S,4aR,5aS,9aS,9bS)- [ACD/Index Name]
Bisvertinolone [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 739.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.1±6.0 kJ/mol
Flash Point: 244.8±26.4 °C
Index of Refraction: 1.636
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 46.58
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 369.7±3.0 cm3

Click to predict properties on the Chemicalize site





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