(Q105186039)

English

[(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[(4S,8R,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl 3-chloro-2-hydroxy-2-methylpropanoate

1 reference

1 reference

434.089908468 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3aR,6abeta,9abeta,9balpha)-Decahydro-3,6-bismethylene-8alpha,9beta-dihydroxy-9-(chloromethyl)-4beta-[[(R)-3-chloro-2-hydroxy-2-methylpropanoyl]oxy]azuleno[4,5-b]furan-2(3H)-one

1 reference

based on heuristic

inferred from InChI

[(3aR,4S,6aR,8R,9S,9aS,9bR)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate

1 reference

1 reference

1 reference

C₁₉H₂₄Cl₂O₇

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canonical SMILES

O=C1OC2C(C1=C)C(OC(=O)C(O)(C)CCl)CC(=C)C3CC(O)C(O)(CCl)C23

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isomeric SMILES

C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl

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found in taxon

Acroptilon repens

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stated in

Guaianolides from Acroptilon repens

Rhaponticum repens

1 reference

stated in

Guaianolides from Acroptilon repens

Identifiers

InChI

InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18-,19+/m0/s1

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InChIKey

NUVAJKJDTZTFLK-JWPSKLIISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NUVAJKJDTZTFLK-JWPSKLIISA-N

(Q105186039)

[(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate

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