ChemSpider 2D Image | (-)-Berkelic acid | C29H40O9

(-)-Berkelic acid

  • Molecular FormulaC29H40O9
  • Average mass532.622 Da
  • Monoisotopic mass532.267212 Da
  • ChemSpider ID28286696

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(-)-Berkelic acid
(2S,3S,3a'S,4S,5'R)-8'-Hydroxy-4-[(3S)-3-(methoxycarbonyl)-3-methyl-2-oxopentyl]-3-methyl-5'-pentyl-3',3a',4,5,5',6'-hexahydro-3H-spiro[furan-2,2'-pyrano[2,3,4-de]chromene]-9'-carboxylic acid [ACD/IUPAC Name]
Berkelic acid [Wiki]
Spiro[furan-2(3H),2'-[2H]pyrano[2,3,4-de][1]benzopyran]-4-butanoic acid, 9'-carboxy-α-ethyl-3',3'a,4,5,5',6'-hexahydro-8'-hydroxy-α,3-dimethyl-β-oxo-5'-pentyl-, α-methyl ester, (αS, ;2S,3S,3'aS,4S,5'R)- [ACD/Index Name]
(2S,3S,3a'S,4S,5'R)-8'-Hydroxy-4-[(3S)-3-(methoxycarbonyl)-3-methyl-2-oxopentyl]-3-methyl-5'-pentyl-3',3a',5',6'-tetrahydrospiro[oxolane-2,2'-pyrano[2,3,4-de][1]benzopyran]-9'-carboxylic acid
905305-61-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 207.3±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 30.93
ACD/KOC (pH 5.5): 59.42
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 19.05
ACD/KOC (pH 7.4): 36.61
Polar Surface Area: 129 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 419.0±5.0 cm3

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