ChemSpider 2D Image | 2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide | C21H28O7

2,5-epoxy-2β-hydroxy-8α-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6α-olide

  • Molecular FormulaC21H28O7
  • Average mass392.443 Da
  • Monoisotopic mass392.183502 Da
  • ChemSpider ID29367965

  • 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

(1R,2S,6R,7S,11R,13R)-11-Hydroxy-13-methoxy-13-methyl-5,9-bis(methylene)-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-7-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,2S,6R,7S,11R,13R)-11-Hydroxy-13-methoxy-13-methyl-5,9-dimethylen-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-7-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,2S,6R,7S,11R,13R)-11-hydroxy-13-méthoxy-13-méthyl-5,9-diméthylène-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tétradéc-7-yle [French] [ACD/IUPAC Name]
2,5-epoxy-2β-hydroxy-8α-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6α-olide
2-Butenoic acid, 2-methyl-, (3aR,4S,8R,10R,11R,11aS)-dodecahydro-8-hydroxy-10-methoxy-10-methyl-3,6-bis(methylene)-2-oxo-8,11-epoxycyclodeca[b]furan-4-yl ester, (2E)- [ACD/Index Name]
(3aR,4S,8R,10R,11R,11aS)-8-hydroxy-10-methoxy-10-methyl-3,6-dimethylidene-2-oxododecahydro-8,11-epoxycyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 185.2±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.24
ACD/KOC (pH 5.5): 427.39
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.38
Polar Surface Area: 91 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 319.6±5.0 cm3

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