ChemSpider 2D Image | (4aE,7R,14aS)-3-Methoxy-6,7-dimethyl-1,2-dioxo-2,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate | C26H26O8

(4aE,7R,14aS)-3-Methoxy-6,7-dimethyl-1,2-dioxo-2,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC26H26O8
  • Average mass466.480 Da
  • Monoisotopic mass466.162781 Da
  • ChemSpider ID24534562

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4aE,7R,14aS)-3-Methoxy-6,7-dimethyl-1,2-dioxo-2,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(4aE,7R,14aS)-3-Methoxy-6,7-dimethyl-1,2-dioxo-2,6,7,8-tetrahydro-1H-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, (4aE,7R,14aS)-2,6,7,8-tetrahydro-3-methoxy-6,7-dimethyl-1,2-dioxo-1H,14H-10,12,13-trioxabenzo[1,8]cyclooct[1,2,3-cd]-as-indacen-8-yl ester, (2Z)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 266.9±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.12
ACD/KOC (pH 5.5): 2481.92
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.12
ACD/KOC (pH 7.4): 2481.92
Polar Surface Area: 97 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 342.0±5.0 cm3

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