(Q105382788)

English

[(3aR,4S,6aR,8S,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] (Z)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[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] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

396.1339662 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₀H₂₅ClO₆

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canonical SMILES

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

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isomeric SMILES

C=C1C[C@H](OC(=O)/C(C)=C\C)[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

Gutenbergia cordifolia var. marginata

1 reference

stated in

Further guaianolides and 5-alkylcoumarins from gutenbergia and bothriocline species

Identifiers

InChI

InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-6-10(3)12-7-14(22)20(25,8-21)16(12)17-15(13)11(4)19(24)27-17/h5,12-17,22,25H,3-4,6-8H2,1-2H3/b9-5-/t12-,13-,14-,15+,16-,17-,20+/m0/s1

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InChIKey

ZSYKCZZWACIFPT-FLEPOKFWSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105382788)

[(3aR,4S,6aR,8S,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] (Z)-2-methylbut-2-enoate

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