(Q105326575)

English

[(1R,1'S,3aR,6R,6'R,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

(6,7'-Dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

420.178417856 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₈

0 references

canonical SMILES

O=C(OC1OCC2(C)CCC(O)C3(COC(=O)C45C(=O)C(=C)C(CC(O)C43)C5)C12)C

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isomeric SMILES

C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@]1(COC3=O)[C@H](O)CC[C@@]2(C)CO[C@H](OC(C)=O)[C@@H]12

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found in taxon

Isodon oresbius

1 reference

stated in

ent-Kaurene diterpenoids from Isodon oresbius.

Identifiers

InChI

InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)26)19(27)29-9-22(15)14(25)4-5-20(3)8-28-18(16(20)22)30-11(2)23/h12-16,18,24-25H,1,4-9H2,2-3H3/t12-,13-,14-,15+,16-,18-,20+,21+,22+/m1/s1

0 references

InChIKey

XESCNAZYJNKEGK-BFUOVJJASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XESCNAZYJNKEGK-BFUOVJJASA-N

(Q105326575)

[(1R,1'S,3aR,6R,6'R,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate

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