Cas no 133738-37-1 (methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate)

methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate structure
133738-37-1 structure
Product Name:methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
CAS No:133738-37-1
MF:C20H24O12
MW:456.397367477417
CID:1238801
PubChem ID:453214
Update Time:2025-04-20

methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate Chemical and Physical Properties

Names and Identifiers

    • methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
    • methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
    • Iridoids
    • Iridoid
    • Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-
    • 15-Demethyl plumieride
    • Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(.beta.-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, [1S-(1.alpha.,4a.alpha.,7a,7a.alpha.)]-
    • 133738-37-1
    • methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
    • DTXSID50158348
    • Inchi： 1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
    • InChI Key： XFIOZCMKPNZOII-RJMCEWFISA-N
    • SMILES： O1C(C(CO)=C[C@]21C=C[C@@H]1C(C(=O)OC)=CO[C@H]([C@H]21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

Computed Properties

  • Exact Mass: 456.12672
  • Monoisotopic Mass: 456.12677620g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 6
  • Complexity: 865
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.6
  • Topological Polar Surface Area: 181?2

Experimental Properties

  • PSA: 181.44

methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate Related Literature

133738-37-1 (methyl (1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-4'-(hydroxymethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate) Related Products

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