ChemSpider 2D Image | (3S,11E)-5,14,16-Trihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C18H22O6

(3S,11E)-5,14,16-Trihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC18H22O6
  • Average mass334.364 Da
  • Monoisotopic mass334.141632 Da
  • ChemSpider ID29814491

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S,11E)-5,14,16-Trihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,11E)-5,14,16-Trihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,11E)-5,14,16-Trihydroxy-3-méthyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotétradécine-1,7(8H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-5,14,16-trihydroxy-3-methyl-, (3S,11E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 237.3±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.53
ACD/KOC (pH 5.5): 837.59
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 42.22
ACD/KOC (pH 7.4): 413.51
Polar Surface Area: 104 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 269.3±3.0 cm3

Click to predict properties on the Chemicalize site


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