(Q105120041)

English

2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[7-(2-Hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

1 reference

1 reference

332.198759376 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₀H₂₈O₄

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canonical SMILES

O=C(OC1CCC2=CC(=O)C(=CC2(C)C1C)C(O)(C)C)C(=CC)C

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isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C

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found in taxon

Petasites japonicus

3 references

stated in

The Components ofPetasites japonicusMaxim. IV. The Structure of Petasitin

stated in

The structure of fukinone, a constituent of Petasites japonicus maxim

stated in

The Components ofPetasites japonicusMaxim. IV. The Structure of Petasitin

Identifiers

InChI

InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17+,20+/m0/s1

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InChIKey

ITHGBLBTVGSKLJ-QQHQXAERSA-N

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CAS Registry Number

19887-90-2

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ITHGBLBTVGSKLJ-QQHQXAERSA-N

DSSTox substance ID

DTXSID001101392

1 reference

matched by identifier from

InChIKey

ITHGBLBTVGSKLJ-QQHQXAERSA-N

(Q105120041)

2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-

Statements

Identifiers

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