ChemSpider 2D Image | (3R,4R)-6-Methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate | C17H22O5

(3R,4R)-6-Methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID24721597

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate
(3R,4R)-4-(Acetyloxy)-3,4-dihydro-6-methoxy-3-pentyl-1H-2-benzopyran-1-one
(3R,4R)-6-Methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate [ACD/IUPAC Name]
(3R,4R)-6-Methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetat [German] [ACD/IUPAC Name]
1010101-24-2 [RN]
1H-2-Benzopyran-1-one, 4-(acetyloxy)-3,4-dihydro-6-methoxy-3-pentyl-, (3R,4R)- [ACD/Index Name]
Acétate de (3R,4R)-6-méthoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromén-4-yle [French] [ACD/IUPAC Name]
(3R,4R)-(-)-6-methoxy-3,4-dihydro-4-acetoxy-5-n-pentyl-1H-2-benzopyran-1-one
  • Miscellaneous

    • Chemical Class:

      A member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from ; Xyri s pterygoblephara, it exhibits activity against dermatophyte fungi. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66698
      A member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from <ital> Xyris pterygoblephara</ital>, it exhibits activity against dermatophyte fungi. ChEBI CHEBI:66698
      A member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. ChEBI CHEBI:66698

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 195.9±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 680.76
ACD/KOC (pH 5.5): 3710.73
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 680.76
ACD/KOC (pH 7.4): 3710.73
Polar Surface Area: 62 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 264.4±5.0 cm3

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