Cas no 127311-90-4 (4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI))

4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI) structure
127311-90-4 structure
Product Name:4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI)
CAS No:127311-90-4
MF:C9H8O6
MW:212.156223297119
CID:163424
PubChem ID:3080111
Update Time:2025-04-19

4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI)
    • 4,7-Epoxyisobenzofuran-5-carboxylic acid, octahydro-1,3-dioxo-, (3a-al pha,4-beta,5-alpha,7-beta,7a-alpha)-
    • 5-endo-Carboxyendothall anhydride
    • (3aR,4S,5R,7R,7aS)-1,3-dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
    • 1,3-Dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
    • 127311-90-4
    • DTXSID70925852
    • 4,7-Epoxyisobenzofuran-5-carboxylic acid, octahydro-1,3-dioxo-, (3a-alpha,4-beta,5-alpha,7-beta,7a-alpha)-
    • (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
    • 4,7-Epoxyisobenzofuran-5-carboxylic acid, octahydro-1,3-dioxo-, (3a-al pha,4-beta,5-alpha,7-beta,7a-
    • Inchi： 1S/C9H8O6/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
    • InChI Key： GQOKHYKFPZJCCC-UKFBFLRUSA-N
    • SMILES： O1[C@@H]2C[C@@H](C(=O)O)[C@H]1[C@@H]1C(=O)OC([C@@H]12)=O

Computed Properties

  • Exact Mass: 212.03204
  • Monoisotopic Mass: 212.03208797g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 375
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: -1
  • Topological Polar Surface Area: 89.9?2

Experimental Properties

  • PSA: 89.9

4,7-Epoxyisobenzofuran-5-carboxylicacid, octahydro-1,3-dioxo-, (3aa,4b,5a,7b,7aa)- (9CI) Related Literature

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