ChemSpider 2D Image | hainanxylogranin J | C31H38O11

hainanxylogranin J

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID94989070

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(1R,2S,5R,6R,10S,13R,14S,16S)-13,14-Diacétoxy-6-(3-furyl)-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéc-11-én-16-yl](hydroxy)acétate de méthyle [French] [ACD/IUPAC Name]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 10,11-bis(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-α-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-, methyl ester , (4R,4aR,6aS,7R,8S,10S,11R,12bS)- [ACD/Index Name]
hainanxylogranin J
Methyl [(1R,2S,5R,6R,10S,13R,14S,16S)-13,14-diacetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl](hydroxy)acetate [ACD/IUPAC Name]
Methyl-[(1R,2S,5R,6R,10S,13R,14S,16S)-13,14-diacetoxy-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl](hydroxy)acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.6±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: 371.4±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.66
ACD/KOC (pH 5.5): 1325.94
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.66
ACD/KOC (pH 7.4): 1325.93
Polar Surface Area: 156 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 440.3±5.0 cm3

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