ChemSpider 2D Image | rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide | C21H32O3

rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID28289350

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4R,5E,7R,10E,13R)-4-Isopropyl-7-methoxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-on [German] [ACD/IUPAC Name]
(4R,5E,7R,10E,13R)-4-Isopropyl-7-methoxy-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one [ACD/IUPAC Name]
(4R,5E,7R,10E,13R)-4-Isopropyl-7-méthoxy-7,11-diméthyl-14-oxabicyclo[11.2.1]hexadéca-1(16),5,10-trién-15-one [French] [ACD/IUPAC Name]
14-Oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one, 7-methoxy-7,11-dimethyl-4-(1-methylethyl)-, (4R,5E,7R,10E,13R)- [ACD/Index Name]
rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
(4R*,5E,7R*,10E,13R*)-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
  • Miscellaneous

    • Chemical Class:

      A cembrane diterpenoid that is cembra-2<stereo>E</stereo>,7<stereo>E</stereo>,11<stereo>Z</stereo>-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of <ital>Croton gratissimus</ital>. ChEBI CHEBI:68863
      A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. ChEBI CHEBI:68863

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 202.8±23.3 °C
Index of Refraction: 1.511
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4759.19
ACD/KOC (pH 5.5): 14926.95
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4759.19
ACD/KOC (pH 7.4): 14926.95
Polar Surface Area: 36 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 327.3±5.0 cm3

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