ChemSpider 2D Image | [(3S)-9-Hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid | C16H14O5

[(3S)-9-Hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID25058731
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(3S)-9-Hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid [ACD/IUPAC Name]
[(3S)-9-Hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]essigsäure [German] [ACD/IUPAC Name]
3H-Naphtho[2,3-c]pyran-3-acetic acid, 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-, (3S)- [ACD/Index Name]
Acide [(3S)-9-hydroxy-1-méthyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromén-3-yl]acétique [French] [ACD/IUPAC Name]
(S)-DNPA
[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid
4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31034
  • Miscellaneous
    • Chemical Class:

      A member of the class of naphthopyrans that is 4,10-dihydro-3<element>H</element>-naphtho[2,3-<ital>c</ital>]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. ChEBI CHEBI:31034
      A member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions; 1, 9 and 10 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31034

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 583.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 223.4±23.6 °C
Index of Refraction: 1.662
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 43.44
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 197.6±5.0 cm3

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