ChemSpider 2D Image | tetrahydrobisvertinolone | C28H36O9

tetrahydrobisvertinolone

  • Molecular FormulaC28H36O9
  • Average mass516.580 Da
  • Monoisotopic mass516.235962 Da
  • ChemSpider ID10481101

  • 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

(1Z,4aS,5aR,6S,9aR,9bR)-8-[(4E)-4-Hexenoyl]-4,5a,6,9-tetrahydroxy-1-[(4E)-1-hydroxy-4-hexen-1-yliden]-3,4a,6,9a-tetramethyl-5a,6,9a,9b-tetrahydrodibenzo[b,d]furan-2,7(1H,4aH)-dion [German] [ACD/IUPAC Name]
(1Z,4aS,5aR,6S,9aR,9bR)-8-[(4E)-4-Hexenoyl]-4,5a,6,9-tetrahydroxy-1-[(4E)-1-hydroxy-4-hexen-1-ylidene]-3,4a,6,9a-tetramethyl-5a,6,9a,9b-tetrahydrodibenzo[b,d]furan-2,7(1H,4aH)-dione [ACD/IUPAC Name]
(1Z,4aS,5aR,6S,9aR,9bR)-8-[(4E)-4-Hexenoyl]-4,5a,6,9-tétrahydroxy-1-[(4E)-1-hydroxy-4-hexén-1-ylidène]-3,4a,6,9a-tétraméthyl-5a,6,9a,9b-tétrahydrodibenzo[b,d]furane-2,7(1H,4aH)-dione [French] [ACD/IUPAC Name]
2,7(1H,4aH)-Dibenzofurandione, 5a,6,9a,9b-tetrahydro-4,5a,6,9-tetrahydroxy-1-[(4E)-1-hydroxy-4-hexen-1-ylidene]-3,4a,6,9a-tetramethyl-8-[(4E)-1-oxo-4-hexen-1-yl]-, (1Z,4aS,5aR,6S,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: 706.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 229.9±26.4 °C
Index of Refraction: 1.625
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 77.42
ACD/KOC (pH 5.5): 263.93
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 5.76
Polar Surface Area: 162 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 379.3±3.0 cm3

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