ChemSpider 2D Image | (3R)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-~2~H_5_)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one | C18H19D5O5

(3R)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

  • Molecular FormulaC18H19D5O5
  • Average mass325.411 Da
  • Monoisotopic mass325.193756 Da
  • ChemSpider ID78075942

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3R)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-on [German] [ACD/IUPAC Name]
(3R)-7,14,16-Trihydroxy-3-methyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one [ACD/IUPAC Name]
(3R)-7,14,16-Trihydroxy-3-méthyl(6,6,7,8,8-2H5)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-1-one [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1-one-6,7,8-d3, 3,4,5,6,7,8,9,10-octahydro-6,8-d2-7,14,16-trihydroxy-3-methyl-, (3R)- [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: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 217.9±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 908.32
ACD/KOC (pH 5.5): 4546.92
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 478.12
ACD/KOC (pH 7.4): 2393.39
Polar Surface Area: 87 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 272.8±3.0 cm3

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