ChemSpider 2D Image | purpurester A | C13H16O5

purpurester A

  • Molecular FormulaC13H16O5
  • Average mass252.263 Da
  • Monoisotopic mass252.099777 Da
  • ChemSpider ID26618139

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-5,6-Dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-5,6-Dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S)-5,6-Dihydroxy-3-méthoxy-7-méthyl-3-propyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-, (3S)- [ACD/Index Name]
1333907-63-3 [RN]
purpurester A
(S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propylisobenzofuran-1(3H)-one
  • Miscellaneous

    • Chemical Class:

      A member of the class of 2-benzofurans that is 2-benzofuran-1(3<element>H</element>)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from <ital>Penicillium purpurogenum</ital>. ChEBI CHEBI:69472
      A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. ChEBI CHEBI:69472
      A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7; and a propyl gro up at position 3. It has been isolated from Penicillium purpurogenum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69472

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 192.4±22.2 °C
Index of Refraction: 1.588
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.94
ACD/KOC (pH 5.5): 337.49
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 17.44
ACD/KOC (pH 7.4): 245.78
Polar Surface Area: 76 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 189.4±5.0 cm3

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