ChemSpider 2D Image | (1aS,2aR,4aR,10aS,10bS,11aS)-2a,10a-Dihydroxy-2,2,4a,10b-tetramethyl-7-(3,4,5-trimethoxyphenyl)-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,9H-[1]benzoxireno[3,4-f]pyrano[4,3-b]chromene-9,11(3H)-dione | C29H34O10

(1aS,2aR,4aR,10aS,10bS,11aS)-2a,10a-Dihydroxy-2,2,4a,10b-tetramethyl-7-(3,4,5-trimethoxyphenyl)-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,9H-[1]benzoxireno[3,4-f]pyrano[4,3-b]chromene-9,11(3H)-dione

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID8500523

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,2aR,4aR,10aS,10bS,11aS)-2a,10a-Dihydroxy-2,2,4a,10b-tetramethyl-7-(3,4,5-trimethoxyphenyl)-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,9H-[1]benzoxireno[3,4-f]pyrano[4,3-b]chromen-9,11(3H)-dion [German] [ACD/IUPAC Name]
(1aS,2aR,4aR,10aS,10bS,11aS)-2a,10a-Dihydroxy-2,2,4a,10b-tetramethyl-7-(3,4,5-trimethoxyphenyl)-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,9H-[1]benzoxireno[3,4-f]pyrano[4,3-b]chromene-9,11(3H)-dione [ACD/IUPAC Name]
(1aS,2aR,4aR,10aS,10bS,11aS)-2a,10a-Dihydroxy-2,2,4a,10b-tétraméthyl-7-(3,4,5-triméthoxyphényl)-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,9H-[1]benzoxiréno[3,4-f]pyrano[4,3-b]chromène-9,11(3H)-dione [French] [ACD/IUPAC Name]
2H,9H-Oxireno[6,7]naphtho[2,1-b]pyrano[3,4-e]pyran-9,11(3H)-dione, 1a,2a,4,4a,10,10a,10b,11a-octahydro-2a,10a-dihydroxy-2,2,4a,10b-tetramethyl-7-(3,4,5-trimethoxyphenyl)-, (1aS,2aR,4aR,10aS,10bS,11aS) - [ACD/Index Name]
2,3-EPOXYTERRITREM B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452607/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 234.3±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.70
ACD/KOC (pH 5.5): 688.46
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.70
ACD/KOC (pH 7.4): 688.45
Polar Surface Area: 133 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 383.2±5.0 cm3

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