(Q105239948)

English

[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

Butanoic acid, 2-methyl-, 3'-(acetyloxy)decahydro-7',7'a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2'-[2H]inden]-4'-yl ester, [2'R-[2'alpha,3'alpha,3'aalpha,4'beta(S*),7'alpha,7'aalpha]]-

1 reference

based on heuristic

inferred from SMILES

[(2R,3R,3aR,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

392.219888744 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₂H₃₂O₆

0 references

canonical SMILES

O=C(OC1C2C(OC(=O)C(C)CC)CCC(C)C2(C)CC31C(=O)OCC3=C)C

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isomeric SMILES

C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(C)=O

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found in taxon

Petasites japonicus

1 reference

stated in

The Structural Elucidation of Sesquiterpene Lactones fromPetasites japonicusMaxim

Identifiers

InChI

InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3/t12-,13+,16+,17-,18-,21-,22-/m1/s1

0 references

InChIKey

RLFYIIYBXGSPOM-PHVSSLGGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RLFYIIYBXGSPOM-PHVSSLGGSA-N

(Q105239948)

[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate

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