Cas no 65745-48-4 ((2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid)

(2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid structure
65745-48-4 structure
Product Name:(2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid
CAS No:65745-48-4
MF:C21H24O7
MW:388.411067008972
CID:1693353
PubChem ID:6442700
Update Time:2025-04-21

(2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid Chemical and Physical Properties

Names and Identifiers

    • (2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid
    • (2S,4S)-2,4-Dimethylhexanoic acid [(7R)-3-[(E)-2-carboxyethenyl]-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl] ester
    • 65745-48-4
    • Hexanoic acid, 2,4-dimethyl-, 3-(2-carboxyethenyl)-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (7R-(3(E),7R*(2S*,4S*)))-
    • Hexanoic acid, 2,4-dimethyl-, (7R)-3-((1E)-2-carboxyethenyl)-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (2S,4S)-
    • (2S,4S)-2,4-Dimethylhexanoic acid[(7R)-3-[(E)-2-carboxyethenyl]-7,8-dihydro-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl]ester
    • Inchi： 1S/C21H24O7/c1-5-12(2)8-13(3)20(26)28-21(4)17(22)10-14-9-15(6-7-18(23)24)27-11-16(14)19(21)25/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)/b7-6+/t12-,13-,21+/m0/s1
    • InChI Key： OLWIMRNZAPOZHB-XFZGZAFTSA-N
    • SMILES： O(C([C@@H](C)C[C@@H](C)CC)=O)[C@]1(C)C(C=C2C=C(/C=C/C(=O)O)OC=C2C1=O)=O

Computed Properties

  • Exact Mass: 388.15222
  • Monoisotopic Mass: 388.15220310g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 8
  • Complexity: 828
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3
  • Topological Polar Surface Area: 107?2

Experimental Properties

  • PSA: 106.97

(2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid Related Literature

Related Categories

65745-48-4 ((2E)-3-[(7R)-7-{[(2S,4S)-2,4-dimethylhexanoyl]oxy}-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid) Related Products

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