ChemSpider 2D Image | (3S,11E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C18H21ClO5

(3S,11E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC18H21ClO5
  • Average mass352.809 Da
  • Monoisotopic mass352.107758 Da
  • ChemSpider ID58927600

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,11E)-13-Chlor-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,11E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,11E)-13-Chloro-14,16-dihydroxy-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, 13-chloro-3,4,5,6,9,10-hexahydro-14,16-dihydroxy-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: 614.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 325.6±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1734.07
ACD/KOC (pH 5.5): 6973.32
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 136.90
ACD/KOC (pH 7.4): 550.50
Polar Surface Area: 84 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 284.3±3.0 cm3

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