ChemSpider 2D Image | (1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylpropanoate | C28H40O8

(1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylpropanoate

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID24692075

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylpropanoate [ACD/IUPAC Name]
(1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-Diacetoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-diacétoxy-10-hydroxy-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1S,3R,5S,6aS,7R,8R,10S,10aR)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463339/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 182.3±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2743.64
ACD/KOC (pH 5.5): 10063.51
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2743.64
ACD/KOC (pH 7.4): 10063.51
Polar Surface Area: 108 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

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