ChemSpider 2D Image | (3S,3aR,4S,9aR,9bR)-3,6,9,9a-Tetramethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-3,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) | C26H32O7

(3S,3aR,4S,9aR,9bR)-3,6,9,9a-Tetramethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-3,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate)

  • Molecular FormulaC26H32O7
  • Average mass456.528 Da
  • Monoisotopic mass456.214813 Da
  • ChemSpider ID28285789

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z,2'Z)Bis(2-méthyl-2-buténoate) de (3S,3aR,4S,9aR,9bR)-3,6,9,9a-tétraméthyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuléno[4,5-b]furane-3,4-diyle [French] [ACD/IUPAC Name]
(3S,3aR,4S,9aR,9bR)-3,6,9,9a-Tetramethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-3,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(3S,3aR,4S,9aR,9bR)-3,6,9,9a-Tetramethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-3,4-diyl-(2Z,2'Z)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3S,3aR,4S,9aR,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-3,6,9,9a-tetramethyl-2,7-dioxoazuleno[4,5-b]furan-3,4-diyl ester, (2Z,2'Z)- [ACD/Index Name]
diversolide 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: 587.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 250.3±30.2 °C
Index of Refraction: 1.548
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2733.46
ACD/KOC (pH 5.5): 10036.77
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2733.46
ACD/KOC (pH 7.4): 10036.77
Polar Surface Area: 96 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 379.0±5.0 cm3

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