(Q104945908)

English

(Z)-2-Methyl-2-butenoic acid (2,4,4a,5,6,7,8,8abeta,9,9aalpha-decahydro-2-oxo-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan)-7beta-yl ester

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(3,4a,5-Trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

332.198759376 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(Z)-2-Methyl-2-butenoic acid (2,4,4a,5,6,7,8,8abeta,9,9abeta-decahydro-2-oxo-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan)-7beta-yl ester

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(4aR,5S,7R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] (E)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(4aR,5S,7R,8aR,9aS)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] (E)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₈O₄

0 references

canonical SMILES

O=C(OC1CC(C)C2(C)CC3=C(C(=O)OC3CC2C1)C)C(=CC)C

0 references

isomeric SMILES

C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC3=C(C)C(=O)O[C@@H]3C[C@H]2C1

0 references

found in taxon

Petasites hybridus

3 references

stated in

Differential and stereoselective in vitro cytotoxicity of eremophilane sesquiterpenes of Petasites hybridus rhizomes in rat hepatocytes.

stated in

New Eremophilane Sesquiterpenes from a Rhizome Extract ofPetasites hybridus

stated in

Absolute configuration of eremophilane sesquiterpenes from Petasites hybridus: comparison of experimental and calculated circular dichroism spectra.

Identifiers

InChI

InChI=1S/C20H28O4/c1-6-11(2)18(21)23-15-7-12(3)20(5)10-16-13(4)19(22)24-17(16)9-14(20)8-15/h6,12,14-15,17H,7-10H2,1-5H3/b11-6-/t12-,14+,15+,17+,20+/m0/s1

0 references

InChIKey

BTWJKKIMLXVHOF-YEDCBCNDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BTWJKKIMLXVHOF-YEDCBCNDSA-N

1 reference

(Q104945908)

(Z)-2-Methyl-2-butenoic acid (2,4,4a,5,6,7,8,8abeta,9,9aalpha-decahydro-2-oxo-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan)-7beta-yl ester

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Identifiers

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