ChemSpider 2D Image | (4S,5S,6S,7R,8R)-4a-Hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-1H-4,5-epoxy-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate | C27H30O10

(4S,5S,6S,7R,8R)-4a-Hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-1H-4,5-epoxy-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC27H30O10
  • Average mass514.521 Da
  • Monoisotopic mass514.183899 Da
  • ChemSpider ID34553659
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(4S,5S,6S,7R,8R)-4a-Hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-1H-4,5-epoxy-10,12,13-trioxabenzo[1,8]cycloocta[1,2,3-cd]-as-indacen-8-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (4S,5S,6S,7R,8R)-4,4a,5,6,7,8-hexahydro-4a-hydroxy-2,3-dimethoxy-6,7-dimethyl-1-oxo-4,5-epoxy-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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2465.32
ACD/KOC (pH 5.5): 9321.78
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2464.69
ACD/KOC (pH 7.4): 9319.39
Polar Surface Area: 119 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 359.9±5.0 cm3

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