ChemSpider 2D Image | (1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(3-Furyl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0~1,10~.0~2,7~.0~11,16~]octadec-14-yl (2E)-2-methyl-2-buteno ate | C32H42O9

(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(3-Furyl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-14-yl (2E)-2-methyl-2-buteno ate

  • Molecular FormulaC32H42O9
  • Average mass570.670 Da
  • Monoisotopic mass570.282898 Da
  • ChemSpider ID28285922

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(3-Furyl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-14-yl (2E)-2-methyl-2-buteno
 ate [ACD/IUPAC Name]
(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(3-Furyl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-14-yl-(2E)-2-methyl-2-buteno
 at [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(3-furyl)-16-hydroxy-12-(2-méthoxy-2-oxoéthyl)-7,11,13,13-tétraméthyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadéc -14-yle [French] [ACD/IUPAC Name]
4H-10,11a-Methano-2H-benzofuro[2,3-f][2]benzopyran-7-acetic acid, 4-(3-furanyl)dodecahydro-10a-hydroxy-4a,6b,8,8-tetramethyl-9-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-, methyl ester, (4R,4aR,6aR ,6bS,7S,9S,10aS,11aS,11bR)- [ACD/Index Name]
(4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano[1]benzofuro[2,3-f]isochromen-9-yl (2E)-2-methylbut
(4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano[1]benzofuro[2,3-f]isochromen-9-yl (2E)-2-methylbut-2-enoate
-2-enoate
xylocarpin J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.1±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1853.82
ACD/KOC (pH 5.5): 7601.15
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1853.78
ACD/KOC (pH 7.4): 7601.01
Polar Surface Area: 122 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 444.5±5.0 cm3

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