ChemSpider 2D Image | (2E,4E)-5-[(1S,7S,8R,9R)-7-Acetoxy-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0~1,7~]tridec-3-en-9-yl]-2-methyl-2,4-pentadienoic acid | C23H28O8

(2E,4E)-5-[(1S,7S,8R,9R)-7-Acetoxy-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-2,4-pentadienoic acid

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID88298323

  • 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

(2E,4E)-5-[(1S,7S,8R,9R)-7-Acetoxy-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(1S,7S,8R,9R)-7-Acetoxy-4-(methoxycarbonyl)-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid, 4a-(acetyloxy)-3-[(1E,3E)-4-carboxy-1,3-pentadien-1-yl]-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R,4R,4aS,9aS)- [ACD/Index Name]
Acide (2E,4E)-5-[(1S,7S,8R,9R)-7-acétoxy-4-(méthoxycarbonyl)-9-méthyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridéc-3-én-9-yl]-2-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
82508-31-4 [RN]
pseudolaric acid B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 208.8±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 52.43
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 334.3±5.0 cm3

Click to predict properties on the Chemicalize site


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