Toxol
PubChem CID: 441948
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| Compound Synonyms | TOXOL, YQX3QAA4JL, 26296-56-0, NSC-247530, UNII-YQX3QAA4JL, 1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone, 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone, Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-, Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-, Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, Ethanone, 1-(2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, (2S-trans)-, 1-((2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone, 1-[(2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]ethanone, CHEBI:9645, C08979, Q7830449 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWZYQHQNOWRQRG-OLZOCXBDSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.151 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.561 |
| Compound Name | Toxol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4726623999999995 |
| Inchi | InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1 |
| Smiles | CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Froesii (Plant) Rel Props:Source_db:cmaup_ingredients