ChemSpider 2D Image | Dimethyl (2S)-2-[(2R,5Z,9Z)-13-(3-furyl)-2,6,10-trimethyl-5,9-tridecadien-1-yl]-2,3-dihydroxy-3-methylsuccinate | C27H42O7

Dimethyl (2S)-2-[(2R,5Z,9Z)-13-(3-furyl)-2,6,10-trimethyl-5,9-tridecadien-1-yl]-2,3-dihydroxy-3-methylsuccinate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID24694758

  • 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

(2S)-2-[(2R,5Z,9Z)-13-(3-Furyl)-2,6,10-triméthyl-5,9-tridécadién-1-yl]-2,3-dihydroxy-3-méthylsuccinate de diméthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(2R,5Z,9Z)-13-(3-furanyl)-2,6,10-trimethyl-5,9-tridecadien-1-yl]-2,3-dihydroxy-3-methyl-, dimethyl ester, (2S)- [ACD/Index Name]
Dimethyl (2S)-2-[(2R,5Z,9Z)-13-(3-furyl)-2,6,10-trimethyl-5,9-tridecadien-1-yl]-2,3-dihydroxy-3-methylsuccinate [ACD/IUPAC Name]
Dimethyl-(2S)-2-[(2R,5Z,9Z)-13-(3-furyl)-2,6,10-trimethyl-5,9-tridecadien-1-yl]-2,3-dihydroxy-3-methylsuccinat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468141/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.7±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.1±29.8 °C
Index of Refraction: 1.509
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31962.21
ACD/KOC (pH 5.5): 58344.93
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31961.08
ACD/KOC (pH 7.4): 58342.88
Polar Surface Area: 106 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 441.0±3.0 cm3

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