ChemSpider 2D Image | Methyl (2-{[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-yl]oxy}-5-hydroxyphenyl)acetate | C29H42O6

Methyl (2-{[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-yl]oxy}-5-hydroxyphenyl)acetate

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID23342726

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2-{[(6E,10E,12R,13S)-12,13-Dihydroxy-3,7,11,15-tétraméthyl-1,6,10,14-hexadécatétraén-3-yl]oxy}-5-hydroxyphényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[[(4E,8E,10R,11S)-1-ethenyl-10,11-dihydroxy-1,5,9,13-tetramethyl-4,8,12-tetradecatrien-1-yl]oxy]-5-hydroxy-, methyl ester [ACD/Index Name]
Methyl (2-{[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-yl]oxy}-5-hydroxyphenyl)acetate [ACD/IUPAC Name]
Methyl-(2-{[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-yl]oxy}-5-hydroxyphenyl)acetat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521867/
methyl (2-{[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy}-5-hydroxyphenyl)acetate
nahocol D1

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 195.2±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21045.82
ACD/KOC (pH 5.5): 43261.75
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20989.77
ACD/KOC (pH 7.4): 43146.53
Polar Surface Area: 96 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 449.5±3.0 cm3

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