2-[(2S)-5-Acetyl-2,3-dihydrobenzofuran-2-yl]allyl alcohol
PubChem CID: 10262829
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| Compound Synonyms | CHEMBL390376, 2-[(2S)-5-Acetyl-2,3-dihydrobenzofuran-2-yl]allyl alcohol, 1-[(2S)-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2S)-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRWKMIYLVXKKAN-ZDUSSCGKSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.579 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.661 |
| Compound Name | 2-[(2S)-5-Acetyl-2,3-dihydrobenzofuran-2-yl]allyl alcohol |
| 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 | -2.3184623999999996 |
| Inchi | InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3/t13-/m0/s1 |
| Smiles | CC(=O)C1=CC2=C(C=C1)O[C@@H](C2)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all