ChemSpider 2D Image | (3S,11Z)-16-Hydroxy-3-methyl-14-[(4-methylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C26H30O5

(3S,11Z)-16-Hydroxy-3-methyl-14-[(4-methylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC26H30O5
  • Average mass422.513 Da
  • Monoisotopic mass422.209320 Da
  • ChemSpider ID64868762

  • 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,11Z)-16-Hydroxy-3-methyl-14-[(4-methylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,11Z)-16-Hydroxy-3-methyl-14-[(4-methylbenzyl)oxy]-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,11Z)-16-Hydroxy-3-méthyl-14-[(4-méthylbenzyl)oxy]-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-16-hydroxy-3-methyl-14-[(4-methylphenyl)methoxy]-, (3S,11Z)- [ACD/Index Name]
(2E,11S)-15-hydroxy-11-methyl-17-[(4-methylphenyl)methoxy]-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 656.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 222.1±25.0 °C
    Index of Refraction: 1.550
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4438.35
    ACD/KOC (pH 5.5): 14146.72
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2195.92
    ACD/KOC (pH 7.4): 6999.22
    Polar Surface Area: 73 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 374.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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