Cas no 71431-23-7 (Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-)

Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)- structure
71431-23-7 structure
Product Name:Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-
CAS No:71431-23-7
MF:C35H50O20
MW:790.759513378143
CID:578527
Update Time:2024-03-01

Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)- Chemical and Physical Properties

Names and Identifiers

    • Cyclopenta[c]pyran-4-carboxylicacid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, (1S,4aS,6S,7R,7aS)-
    • Cyclopenta[c]pyran-4-carboxylicacid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydr
    • Cyclopenta[c]pyran-4-carboxylicacid, 6-[[[4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(b-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, [1S-[1a,4aa,6a(2R*,3S*,4R*),7a,7aa]]-
    • Sylvestroside II
    • CID 101967017
    • Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-
    • Inchi： 1S/C35H50O20/c1-5-15-16(6-7-48-14(3)38)18(11-49-32(15)54-34-28(43)26(41)24(39)21(9-36)52-34)31(46)51-20-8-17-19(30(45)47-4)12-50-33(23(17)13(20)2)55-35-29(44)27(42)25(40)22(10-37)53-35/h5,11-13,15-17,20-29,32-37,39-44H,1,6-10H2,2-4H3/t13-,15+,16-,17+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1
    • InChI Key： HHQSMLRBHWUMDI-CEHDGGNPSA-N
    • SMILES： O(C(C1=CO[C@H]([C@H](C=C)[C@@H]1CCOC(C)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O)[C@H]1C[C@@H]2C(C(=O)OC)=CO[C@H]([C@@H]2[C@H]1C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Computed Properties

  • Exact Mass: 790.29
  • Monoisotopic Mass: 790.29
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 55
  • Rotatable Bond Count: 16
  • Complexity: 1440
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 18
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 296
  • XLogP3: -0.805

Experimental Properties

  • Density: 1.52±0.1 g/cm3(Predicted)
  • Boiling Point: 923.2±65.0 °C(Predicted)
  • pka: 12.80±0.70(Predicted)

Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)- Related Literature

Related Categories

71431-23-7 (Cyclopenta[c]pyran-4-carboxylic acid, 6-[[[(2S,3R,4S)-4-[2-(acetyloxy)ethyl]-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-yl]carbonyl]oxy]-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-) Related Products

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