ChemSpider 2D Image | Methyl [(2S,5R,6R,13S,14R,16S)-14-acetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-10-en-16-yl]acetate | C29H36O8

Methyl [(2S,5R,6R,13S,14R,16S)-14-acetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

  • Molecular FormulaC29H36O8
  • Average mass512.591 Da
  • Monoisotopic mass512.241028 Da
  • ChemSpider ID4953804

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

[(2S,5R,6R,13S,14R,16S)-14-Acétoxy-6-(3-furyl)-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéc-10-én-16-yl]acétate de méthyle [French] [ACD/IUPAC Name]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (4R,4aR,6aS,8S,10R, 11S)- [ACD/Index Name]
Methyl [(2S,5R,6R,13S,14R,16S)-14-acetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate [ACD/IUPAC Name]
Methyl-[(2S,5R,6R,13S,14R,16S)-14-acetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetat [German] [ACD/IUPAC Name]
(-)-Fissinolide
11046-11-0 [RN]
1915-69-1 [RN]
7,11-Methano-2H-cycloocta(f)(2)benzopyran-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester, (4α,4aα,6aα,7α,8α,10β,11α)-
FISSINOLIDE
Methyl 10-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-4a,7,9,9-tetramethyl-2,13-dioxo-7,11-methano-2H-cycloocta(f)(2)benzopyran-8-acetate (4α,4aα,6aα,7α,8α,10β,11α)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 687.34
ACD/KOC (pH 5.5): 3736.37
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 687.34
ACD/KOC (pH 7.4): 3736.37
Polar Surface Area: 109 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 407.1±5.0 cm3

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