ChemSpider 2D Image | purpurquinone C | C21H20O8

purpurquinone C

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID26618138

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,8aS)-8a-Hydroxy-7-methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(7R,8aS)-8a-Hydroxy-7-methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
1333907-62-2 [RN]
2,4-Dihydroxy-6-méthylbenzoate de (7R,8aS)-8a-hydroxy-7-méthyl-6,8-dioxo-3-[(1E)-1-propén-1-yl]-6,7,8,8a-tétrahydro-1H-isochromén-7-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (7R,8aS)-6,7,8,8a-tetrahydro-8a-hydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl ester
Benzoic acid, 2,4-dihydroxy-6-methyl-, (7R,8aS)-6,7,8,8a-tetrahydro-8a-hydroxy-7-methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-1H-2-benzopyran-7-yl ester [ACD/Index Name]
purpurquinone C
(7R,8aS)-8a-hydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate
  • Miscellaneous

    • Chemical Class:

      An azaphilone that is 1<element>H</element>-isochromene-6,8(7<element>H</element>,8a<element>H</element>)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a m ethyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from <ital>Penicillium purpurogenum</ital>. ChEBI CHEBI:69471
      An azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a m; ethyl group at position 7 and a (2,4-dihydroxy-6-methyl benzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69471
      An azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbe nzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. ChEBI CHEBI:69471

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

Density: 1.5±0.1 g/cm3
Boiling Point: 680.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 242.0±25.0 °C
Index of Refraction: 1.655
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.64
ACD/KOC (pH 5.5): 1118.81
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 45.65
ACD/KOC (pH 7.4): 397.02
Polar Surface Area: 130 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 272.0±5.0 cm3

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