ChemSpider 2D Image | (2R,4a'S,7'S,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate | C15H15O5

(2R,4a'S,7'S,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate

  • Molecular FormulaC15H15O5
  • Average mass275.277 Da
  • Monoisotopic mass275.092499 Da
  • ChemSpider ID28533308

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4a'S,7'S,7a'R,9a'R)-6',7'-Dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate [ACD/IUPAC Name]
Spiro[oxirane-2,4'(3'H)-pentaleno[1,6a-c]pyran]-9'-carboxylic acid, 1',7',7'a,9'a-tetrahydro-6',7'-dimethyl-3'-oxo-, ion(1-), (2R,4a'S,7'S,7a'R,9a'R)- [ACD/Index Name]
arenaemycin E
Pentalenolactone
pentalenolactone anion
pentalenolactone(1-)
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:70790

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

Density:
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 204.7±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.53
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability:
Surface Tension:
Molar Volume:

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