ChemSpider 2D Image | Caseobliquin A | C33H40O10

Caseobliquin A

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID24632912

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3,5-Triacetoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3,5-Triacetoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-10-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3,5-triacétoxy-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-10-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3,5-tris(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-10-yl ester [ACD/Index Name]
Caseobliquin A
  • Miscellaneous

    • Compound Source:

      Casearia obliqua (Flacourtiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.1021/np9004079]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.1021/np9004079]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 209.6±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 155.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38855.14
ACD/KOC (pH 5.5): 67053.18
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 32793.63
ACD/KOC (pH 7.4): 56592.70
Polar Surface Area: 135 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 472.9±5.0 cm3

Click to predict properties on the Chemicalize site


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