1-[(2S)-2,3-Dihydro-5-hydroxy-2-(1-methylethenyl)-6-benzofuranyl]ethanone
PubChem CID: 131397201
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| Compound Synonyms | DTXSID401147091, 1-[(2S)-2,3-Dihydro-5-hydroxy-2-(1-methylethenyl)-6-benzofuranyl]ethanone, 617722-58-4 |
|---|---|
| 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 | 1.0 |
| Iupac Name | 1-[(2S)-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYAXBEAUMFLFQK-LBPRGKRZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.168 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.925 |
| Compound Name | 1-[(2S)-2,3-Dihydro-5-hydroxy-2-(1-methylethenyl)-6-benzofuranyl]ethanone |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2979624 |
| Inchi | InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC2=CC(=C(C=C2O1)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macrococculus Pomiferus (Plant) Rel Props:Source_db:cmaup_ingredients