ChemSpider 2D Image | pachyclavulide B | C26H34O10

pachyclavulide B

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID9708299
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl triacetate [ACD/IUPAC Name]
(1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-Hydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8,9,13-triyl-triacetat [German] [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 8,9,13-tris(acetyloxy)-3a,8,8a,9,10,12a,13,13a-octahydro-13a-hydroxy-5-(hydroxymethyl)-1,8a,12-trimethyl-, (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)- [ACD/Index Name]
pachyclavulide B
Triacétate de (1R,3aS,4E,6Z,8S,8aR,9S,12aS,13S,13aS)-13a-hydroxy-5-(hydroxyméthyl)-1,8a,12-triméthyl-2-oxo-1,2,3a,8,8a,9,10,12a,13,13a-décahydrobenzo[4,5]cyclodéca[1,2-b]furane-8,9,13-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: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 195.3±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.33
ACD/KOC (pH 5.5): 446.45
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.33
ACD/KOC (pH 7.4): 446.42
Polar Surface Area: 146 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 388.4±5.0 cm3

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