ChemSpider 2D Image | (1R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl benzoate | C36H46O9

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

  • Molecular FormulaC36H46O9
  • Average mass622.745 Da
  • Monoisotopic mass622.314209 Da
  • ChemSpider ID23263009

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(1R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl benzoate [ACD/IUPAC Name]
(1R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7,8-dimethyl-5-[(2-methylbutanoyl)oxy]-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1R,5R,6aS,7R,8R,10S,10aS)-1,3-diacétoxy-7,8-diméthyl-5-[(2-méthylbutanoyl)oxy]-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-10-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-(benzoyloxy)-3,5,6,6a,7,8,9,10-octahydro-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
Benzoic acid (5R,6aS,7R,8R,10S,10aS)-1,3-diacetoxy-7,8-dimethyl-5-(2-methyl-butyryloxy)-7-((E)-3-methyl-penta-2,4-dienyl)-3,5,6,6a,7,8,9,10-octahydro-2-oxa-cyclopenta[d]naphthalen-10-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 272.2±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 226215.44
ACD/KOC (pH 5.5): 236778.59
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 226215.44
ACD/KOC (pH 7.4): 236778.59
Polar Surface Area: 114 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 524.9±5.0 cm3

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