ChemSpider 2D Image | (1S,4R,12S,13S,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol | C20H26O3

(1S,4R,12S,13S,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID114643032

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4R,12S,13S,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol [German] [ACD/IUPAC Name]
(1S,4R,12S,13S,16R,17R)-17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol [ACD/IUPAC Name]
(1S,4R,12S,13S,16R,17R)-17-(Hydroxyméthyl)-12-méthyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadéca-5(9),6,10-trién-17-ol [French] [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: 476.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.0±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.69
ACD/KOC (pH 5.5): 1861.56
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.69
ACD/KOC (pH 7.4): 1861.56
Polar Surface Area: 54 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 249.8±5.0 cm3

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