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Home > Encyclopedia > methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate structure

methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 

structure
  • CAS No:

    83348-25-8

  • Formula:

    C21H30O13

  • Chemical Name:

    methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Synonyms:

    83348-25-8;Barbatoside;DTXSID101003335;Cyclopenta(c)pyran-4-carboxylic acid, 5,6-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5S,6R,7S,7aR)-;Methyl 5,6-bis(acetyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Basic Attributes

490.5 g/mol

490.16864101 g/mol

Characteristics

188 Ų

Computed Properties

Molecular Weight:490.5
XLogP3:-1.2
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:9
Exact Mass:490.16864101
Monoisotopic Mass:490.16864101
Topological Polar Surface Area:188
Heavy Atom Count:34
Complexity:813
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Guide of methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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