ChemSpider 2D Image | 2,9-diacetyl-2-debutyrylstecholide H | C26H34O10

2,9-diacetyl-2-debutyrylstecholide H

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID8824607
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,4S,4aS,5S,8Z,9aS,11aR,12aS,13R,13aS)-1-Hydroxy-1,4a,8,11a-tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,13-triyl triacetate [ACD/IUPAC Name]
(1R,4S,4aS,5S,8Z,9aS,11aR,12aS,13R,13aS)-1-Hydroxy-1,4a,8,11a-tetramethyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-4,5,13-triyl-triacetat [German] [ACD/IUPAC Name]
1H-Benzo[4,5]cyclodec[1,2-b]oxireno[c]furan-11(11aH)-one, 4,5,13-tris(acetyloxy)-4,4a,5,6,7,9a,13,13a-octahydro-1-hydroxy-1,4a,8,11a-tetramethyl-, (1R,4S,4aS,5S,8Z,9aS,11aR,12aS,13R,13aS)- [ACD/Index Name]
2,9-diacetyl-2-debutyrylstecholide H
Triacétate de (1R,4S,4aS,5S,8Z,9aS,11aR,12aS,13R,13aS)-1-hydroxy-1,4a,8,11a-tétraméthyl-11-oxo-4,4a,5,6,7,9a,11,11a,13,13a-décahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furane-4,5,13-triyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.00
ACD/KOC (pH 5.5): 539.29
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.00
ACD/KOC (pH 7.4): 539.28
Polar Surface Area: 138 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

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