ChemSpider 2D Image | 1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-Dihydroxy-2,8,11,14,16-pentamethyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-en-4-yl]-2-methyl-1,7-nonanedione | C35H60O7

1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-Dihydroxy-2,8,11,14,16-pentamethyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-en-4-yl]-2-methyl-1,7-nonanedione

  • Molecular FormulaC35H60O7
  • Average mass592.847 Da
  • Monoisotopic mass592.433899 Da
  • ChemSpider ID58197110

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

1,7-Nonanedione, 1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-dihydroxy-2,8,11,14,16-pentamethyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-en-4-yl]-2-methyl- [ACD/Index Name]
1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-Dihydroxy-2,8,11,14,16-pentamethyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-en-4-yl]-2-methyl-1,7-nonandion [German] [ACD/IUPAC Name]
1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-Dihydroxy-2,8,11,14,16-pentamethyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-en-4-yl]-2-methyl-1,7-nonanedione [ACD/IUPAC Name]
1-[(1R,2R,4S,8S,9E,11S,13R,14R,16R,19S,21S)-13,21-Dihydroxy-2,8,11,14,16-pentaméthyl-6-oxo-5,22-dioxabicyclo[17.2.1]docos-9-én-4-yl]-2-méthyl-1,7-nonanedione [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 743.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 223.8±26.4 °C
Index of Refraction: 1.468
Molar Refractivity: 166.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7666.57
ACD/KOC (pH 5.5): 20998.51
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7666.57
ACD/KOC (pH 7.4): 20998.51
Polar Surface Area: 110 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 597.9±3.0 cm3

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