ChemSpider 2D Image | 5'-[(6-O-Butyrylhexopyranosyl)oxy]-3',5,7-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-2,8,14-trimethyl-2,4,12-hexadecatrienoate | C42H62O16

5'-[(6-O-Butyrylhexopyranosyl)oxy]-3',5,7-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-2,8,14-trimethyl-2,4,12-hexadecatrienoate

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID8051515
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,12E)-7-Hydroxy-2,8,14-triméthyl-2,4,12-hexadécatriénoate de 5'-[(6-O-butyrylhexopyranosyl)oxy]-3',5,7-trihydroxy-6'-(hydroxyméthyl)-3',4',5',6'-tétrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-y le [French] [ACD/IUPAC Name]
2,4,12-Hexadecatrienoic acid, 7-hydroxy-2,8,14-trimethyl-, 3',4',5',6'-tetrahydro-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-[[6-O-(1-oxobutyl)hexopyranosyl]oxy]spiro[isobenzofuran-1(3H),2'-[2H]pyran]-4' -yl ester, (2E,4E,12E)- [ACD/Index Name]
5'-[(6-O-Butyrylhexopyranosyl)oxy]-3',5,7-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-2,8,14-trimethyl-2,4,12-hexadecatrienoate [ACD/IUPAC Name]
5'-[(6-O-Butyrylhexopyranosyl)oxy]-3',5,7-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl-(2E,4E,12E)-7-hydroxy-2,8,14-trimethyl-2,4,12-hexadecatrienoat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 958.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.2±3.0 kJ/mol
Flash Point: 281.0±27.8 °C
Index of Refraction: 1.603
Molar Refractivity: 209.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 8.85
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36653.11
ACD/KOC (pH 5.5): 64350.69
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36169.18
ACD/KOC (pH 7.4): 63501.08
Polar Surface Area: 251 Å2
Polarizability: 83.1±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 610.0±5.0 cm3

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