ChemSpider 2D Image | Tirandalydigin | C22H27NO6

Tirandalydigin

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID26231488

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3E)-3-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-Dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methyl-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxiran]-3-yl]-1-hydroxy-4-methyl-2,4-heptadien-1-ylidene]-, (3E)- [ACD/Index Name]
Tirandalydigin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 328.8±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 307.8±5.0 cm3

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