ChemSpider 2D Image | 3,6,6a,9b-Tetrahydroxy-5a-(hydroxymethyl)-3-isopropenyl-1,8-dimethyl-7-oxo-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydrobenzo[7,8]azuleno[5,6-b]oxiren-4-yl (2E,4E)-2,4-decadienoate | C30H42O9

3,6,6a,9b-Tetrahydroxy-5a-(hydroxymethyl)-3-isopropenyl-1,8-dimethyl-7-oxo-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydrobenzo[7,8]azuleno[5,6-b]oxiren-4-yl (2E,4E)-2,4-decadienoate

  • Molecular FormulaC30H42O9
  • Average mass546.649 Da
  • Monoisotopic mass546.282898 Da
  • ChemSpider ID4585612
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-2,4-Décadiénoate de 3,6,6a,9b-tétrahydroxy-5a-(hydroxyméthyl)-3-isopropényl-1,8-diméthyl-7-oxo-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodécahydrobenzo[7,8]azuléno[5,6-b]oxirén-4-yle [French] [ACD/IUPAC Name]
2,4-Decadienoic acid, 1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydro-3,6,6a,9b-tetrahydroxy-5a-(hydroxymethyl)-1,8-dimethyl-3-(1-methylethenyl)-7-oxobenz[7,8]azuleno[5,6-b]oxiren-4-yl ester, (2E,4E)- [ACD/Index Name]
3,6,6a,9b-Tetrahydroxy-5a-(hydroxymethyl)-3-isopropenyl-1,8-dimethyl-7-oxo-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydrobenzo[7,8]azuleno[5,6-b]oxiren-4-yl (2E,4E)-2,4-decadienoate [ACD/IUPAC Name]
3,6,6a,9b-Tetrahydroxy-5a-(hydroxymethyl)-3-isopropenyl-1,8-dimethyl-7-oxo-1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydrobenzo[7,8]azuleno[5,6-b]oxiren-4-yl-(2E,4E)-2,4-decadienoat [German] [ACD/IUPAC Name]
2,4-Decadienoic acid, 1,2,3,4,4a,4b,5a,6,6a,7,9a,9b-dodecahydro-3,6,6a,9b-tetrahydroxy-5a-(hydroxymethyl)-1,8-dimethyl-3-(1-methylethenyl)-7-oxobenz(7,8)azuleno(5,6-b)oxiren-4-yl ester, (1R-(1α,3α,4α,4aβ,4bβ,5aβ,6β,6aβ,9aα,9bα))-
96935-20-5 [RN]
B671071K103
VESCULOSIN (B671071K103)
Vesiculosin

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

NSC374342 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 229.8±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1541.60
ACD/KOC (pH 5.5): 6661.12
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1540.82
ACD/KOC (pH 7.4): 6657.77
Polar Surface Area: 157 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 416.3±5.0 cm3

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