ChemSpider 2D Image | (1S,2S,5R,6R,10S,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-11-en-14-yl 2-methylpropanoate | C31H40O8

(1S,2S,5R,6R,10S,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl 2-methylpropanoate

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID2339733

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,5R,6R,10S,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl 2-methylpropanoate [ACD/IUPAC Name]
(1S,2S,5R,6R,10S,13R,14R,16S)-6-(3-Furyl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,2S,5R,6R,10S,13R,14R,16S)-6-(3-furyl)-16-(2-méthoxy-2-oxoéthyl)-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéc-11-én-14-yle [French] [ACD/IUPAC Name]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxopropoxy)-2,13-dioxo-, methyl ester, (4R,4a R,6aS,7S,8S,10R,11R,12bS)- [ACD/Index Name]
28057-72-9 [RN]
7,11-Methano-2H-cycloocta(f)(2)benzopyran-8-acetic acid, 4-(3-furanyl)-1,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxopropoxy)-2,13-dioxo-, methyl ester, (4α,4aα,6aα,7α,8α,10β,11α,12bα)-
Methyl 3-isobutyryloxy-1-oxomeliac-8(30)-enate
MIOE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.7±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1880.62
ACD/KOC (pH 5.5): 7679.66
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1880.62
ACD/KOC (pH 7.4): 7679.66
Polar Surface Area: 109 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 440.7±5.0 cm3

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