Butanoic acid, 2-methyl-, 3a(2)-(acetyloxy)decahydro-7a(2),7a(2)a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2a(2)-[2H]inden]-4a(2)-yl ester, [2a(2)R-[2a(2)I+/-,3a(2)I+/-,3a(2)aI+/-,4a(2)I(2)(S*),7a(2)I+/-,7a(2)aI+/-]]-
PubChem CID: 78384824
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| Compound Synonyms | DTXSID001099327, Butanoic acid, 2-methyl-, 3a(2)-(acetyloxy)decahydro-7a(2),7a(2)a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2a(2)-[2H]inden]-4a(2)-yl ester, [2a(2)R-[2a(2)I+/-,3a(2)I+/-,3a(2)aI+/-,4a(2)I(2)(S*),7a(2)I+/-,7a(2)aI+/-]]- |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RLFYIIYBXGSPOM-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Dihydrofukinolide |
| Heavy Atom Count | 28.0 |
| Compound Name | Butanoic acid, 2-methyl-, 3a(2)-(acetyloxy)decahydro-7a(2),7a(2)a-dimethyl-4-methylene-2-oxospiro[furan-3(2H),2a(2)-[2H]inden]-4a(2)-yl ester, [2a(2)R-[2a(2)I+/-,3a(2)I+/-,3a(2)aI+/-,4a(2)I(2)(S*),7a(2)I+/-,7a(2)aI+/-]]- |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). Dihydrofukinolide is found in giant butterbur and green vegetables. |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) 2-methylbutanoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Smiles | CCC(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H32O6 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all