ChemSpider 2D Image | 5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}methyl)-1,3-benzenediol | C22H30O7

5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)-1,3-benzenediol

  • Molecular FormulaC22H30O7
  • Average mass406.469 Da
  • Monoisotopic mass406.199158 Da
  • ChemSpider ID24649066

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,3-Benzenediol, 5-[[[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]methyl]- [ACD/Index Name]
5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)-1,3-benzenediol [ACD/IUPAC Name]
5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}méthyl)-1,3-benzènediol [French] [ACD/IUPAC Name]
5-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)-1,3-benzoldiol [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 278.0±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.91
ACD/KOC (pH 5.5): 2567.19
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.27
ACD/KOC (pH 7.4): 2525.30
Polar Surface Area: 87 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 305.2±5.0 cm3

Click to predict properties on the Chemicalize site


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