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
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![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 structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/dbbeb330189d41799ed7caa7eb8c3106.png "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")
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
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CAS No:
133738-37-1
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Formula:
C20H24O12
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Chemical Name:
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
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Synonyms:
Aglycones, Iridoid;Derivatives, Iridoid;Iridoid;Iridoid Aglycones;Iridoid Derivatives;Iridoids;Secoiridoids;Iridoid;15-Demethyl plumieride;133738-37-1;Iridoids;DTXSID50158348;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;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;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))-;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.)]-
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CAS No:
Description
A type of MONOTERPENES, derived from geraniol. They have the general form of cyclopentanopyran, but in some cases, one of the rings is broken as in the case of secoiridoid. They are different from the similarly named iridals (TRITERPENES).
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 Basic Attributes
456.4 g/mol
456.12677620 g/mol
DTXSID50158348
Computed Properties
Molecular Weight:456.4
XLogP3:-1.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:6
Exact Mass:456.12677620
Monoisotopic Mass:456.12677620
Topological Polar Surface Area:181
Heavy Atom Count:32
Complexity:865
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Drug Function and Efficacy
Anti-inflammatory, protects skin from UV irritation, reduces pain and inflammatory response
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