ChemSpider 2D Image | (1S,2R,5R,7S,8S,10R,12R,13S)-2-({[(2E)-5-Hydroxy-3-methyl-2-pentenoyl]oxy}methyl)-1,5-dimethylspiro[6,9-dioxatetracyclo[8.2.1.0~2,8~.0~5,7~]tridecane-13,2'-oxiran]-12-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2, 4-octadienoate | C29H40O10

(1S,2R,5R,7S,8S,10R,12R,13S)-2-({[(2E)-5-Hydroxy-3-methyl-2-pentenoyl]oxy}methyl)-1,5-dimethylspiro[6,9-dioxatetracyclo[8.2.1.02,8.05,7]tridecane-13,2'-oxiran]-12-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2, 4-octadienoate

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID8896679

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,5R,7S,8S,10R,12R,13S)-2-({[(2E)-5-Hydroxy-3-methyl-2-pentenoyl]oxy}methyl)-1,5-dimethylspiro[6,9-dioxatetracyclo[8.2.1.02,8.05,7]tridecane-13,2'-oxiran]-12-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2, 4-octadienoate [ACD/IUPAC Name]
9β,10β-Epoxyisotrichoverrin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.9±6.0 kJ/mol
Flash Point: 227.4±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.78
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.78
Polar Surface Area: 148 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 409.7±5.0 cm3

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