12-Hydroxy-2,3-dihydroeuparin
PubChem CID: 10036992
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| Compound Synonyms | 12-Hydroxy-2,3-dihydroeuparin, 68776-42-1, CHEMBL462941, HY-N8680, AKOS040760921, DA-69459, CS-0148907, 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPJMESMRKLJVPB-LBPRGKRZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.776 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.81 |
| Compound Name | 12-Hydroxy-2,3-dihydroeuparin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5273326705882355 |
| Inchi | InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)C[C@H](O2)C(=C)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all