ChemSpider 2D Image | (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methyl-2-butenoate | C20H26O5

(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methyl-2-butenoate

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID57576740

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methyl-2-butenoate [ACD/IUPAC Name]
(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
16503-32-5 [RN]
2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester [ACD/Index Name]
2-Méthyl-2-buténoate de (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-triméthyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-décahydroazuléno[6,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Brevilin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 216.0±28.8 °C
Index of Refraction: 1.535
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.60
ACD/KOC (pH 5.5): 544.28
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.60
ACD/KOC (pH 7.4): 544.28
Polar Surface Area: 70 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 294.7±5.0 cm3

Click to predict properties on the Chemicalize site


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