(E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
PubChem CID: 124118237
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| Compound Synonyms | CHEMBL3913115, SCHEMBL18293524 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRSJAOIIWZUIAB-NSWCWGQASA-N |
| Fcsp3 | 0.25 |
| Logs | -4.181 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.065 |
| Compound Name | (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.029325 |
| Inchi | InChI=1S/C20H20O5/c1-12-15-9-13(5-4-8-21)10-18(24-3)20(15)25-19(12)14-6-7-16(22)17(11-14)23-2/h4-12,19,22H,1-3H3/b5-4+/t12-,19-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)/C=C/C=O)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients