ChemSpider 2D Image | (4S,5aS,9aS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-1,4,4a,6,8-pentahydroxy-4,5a,7,9b-tetramethyl-4a,5a,9a,9b-tetrahydrodibenzo[b,d]furan-3(4H)-one | C28H32O9

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

  • Molecular FormulaC28H32O9
  • Average mass512.548 Da
  • Monoisotopic mass512.204651 Da
  • ChemSpider ID10298696

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(4S,5aS,9aS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-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,5aS,9aS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-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,5aS,9aS)-2,9-Di[(2E,4E)-2,4-hexadienoyl]-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[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-, (4S,5aS,9aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.7±6.0 kJ/mol
Flash Point: 245.2±26.4 °C
Index of Refraction: 1.657
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 9.56
ACD/LogD (pH 7.4): -0.22
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: 70.9±3.0 dyne/cm
Molar Volume: 364.7±3.0 cm3

Click to predict properties on the Chemicalize site


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