6-Oxodendrolasinolide
PubChem CID: 23726439
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| Compound Synonyms | 6-Oxodendrolasinolide, 6-Oxo-dendrolasinolide, 6-Oxodendrolasinolide-, TSG2TJN6U2, UNII-TSG2TJN6U2, 92448-64-1, 2(5H)-Furanone, 4-((3E)-4,8-dimethyl-6-oxo-3,7-nonadienyl)-, 2(5H)-Furanone, 4-(4,8-dimethyl-6-oxo-3,7-nonadienyl)-, (E)-, 3-((3E)-4,8-Dimethyl-6-oxo-nona-3,7-dienyl)-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLOFUNCZFNBXPM-LFYBBSHMSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.07 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.001 |
| Compound Name | 6-Oxodendrolasinolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6782964 |
| Inchi | InChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+ |
| Smiles | CC(=CC(=O)C/C(=C/CCC1=CC(=O)OC1)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients