ChemSpider 2D Image | Casearin B | C31H44O10

Casearin B

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID28944873

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-Triacetoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-9-yl butyrate [ACD/IUPAC Name]
(3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-Triacetoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-9-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-tris(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-9-yl ester [ACD/Index Name]
Butyrate de (3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacétoxy-5-méthoxy-7,8-diméthyl-7-[(2Z)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-9-yle [French] [ACD/IUPAC Name]
Casearin B
  • Miscellaneous

    • Compound Source:

      Casearia sylvestris (Flacourtiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1016/S1572-5995(00)80048-4 and DOI: 10.1002/cbdv.200800342]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from DOI: 10.1016/S1572-5995(00)80048-4 and DOI: 10.1002/cbdv.200800342]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 254.9±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6298.70
ACD/KOC (pH 5.5): 18242.97
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6298.70
ACD/KOC (pH 7.4): 18242.97
Polar Surface Area: 124 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 488.8±5.0 cm3

Click to predict properties on the Chemicalize site


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