(Q105259362)

English

[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-b]furan-4-yl 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

346.178023932 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₆O₅

0 references

canonical SMILES

O=C(OC1CC2(C(=C(C)CCC2O)C3OC(=O)C(=C)C31)C)C(=CC)C

0 references

isomeric SMILES

C=C1C(=O)O[C@@H]2C3=C(C)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12

0 references

found in taxon

Tithonia rotundifolia

1 reference

stated in

Seven germacranolides and four eudesmanolides from Tithonia rotundifolia

Identifiers

InChI

InChI=1S/C20H26O5/c1-6-10(2)18(22)24-13-9-20(5)14(21)8-7-11(3)16(20)17-15(13)12(4)19(23)25-17/h6,13-15,17,21H,4,7-9H2,1-3,5H3/b10-6-/t13-,14-,15-,17+,20+/m1/s1

0 references

InChIKey

SRQJXNBJLQESHR-RRUBZOGISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SRQJXNBJLQESHR-RRUBZOGISA-N

(Q105259362)

[(3aR,4R,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

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