Cajucarinolide
PubChem CID: 3035811
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| Compound Synonyms | Cajucarinolide, 147742-03-8, 5'-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione, Spiro(furan-3(2H),1'(7'H)-naphthalene)-2,7'-dione, 5-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-2',3',4,4',4'a,5,8',8'a-octahydro-2',5'-dimethyl-, DTXSID20933205, AKOS040745643, DA-71867, 5'-(5-Hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,5-dimethyl-2,3,4,4a,8,8a-hexahydro-7H-spiro[naphthalene-1,3'-oxolane]-2',7-dione |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5'-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDHLKFOOPWLPCD-UHFFFAOYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.45 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.492 |
| Compound Name | Cajucarinolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7090498000000007 |
| Inchi | InChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-16,21H,3-4,6,8H2,1-2H3 |
| Smiles | CC1CCC2C(C13CC(OC3=O)C4=CC(OC4=O)O)CC(=O)C=C2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients