ChemSpider 2D Image | rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide | C20H30O5

rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID29368035

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,5E,7R,9E,11S,13R)-4,7,11-Trihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-on [German] [ACD/IUPAC Name]
(4S,5E,7R,9E,11S,13R)-4,7,11-Trihydroxy-4-isopropyl-7,11-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one [ACD/IUPAC Name]
(4S,5E,7R,9E,11S,13R)-4,7,11-Trihydroxy-4-isopropyl-7,11-diméthyl-14-oxabicyclo[11.2.1]hexadéca-1(16),5,9-trién-15-one [French] [ACD/IUPAC Name]
14-Oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one, 4,7,11-trihydroxy-7,11-dimethyl-4-(1-methylethyl)-, (4S,5E,7R,9E,11S,13R)- [ACD/Index Name]
rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide
(4S*,5E,7R*,9E,11S*,13R*)-4,7,11-trihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
  • Miscellaneous

    • Chemical Class:

      A cembrane diterpenoid that is cembra-2<stereo>E</stereo>,8-(19),11<stereo>Z</stereo>-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of < ital>Croton gratissimus</ital>. ChEBI CHEBI:68873
      A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. ChEBI CHEBI:68873

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 197.5±23.6 °C
Index of Refraction: 1.562
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.87
ACD/KOC (pH 5.5): 274.11
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.87
ACD/KOC (pH 7.4): 274.11
Polar Surface Area: 87 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 297.4±5.0 cm3

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