(E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
PubChem CID: 127025174
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| Compound Synonyms | CHEMBL3759918 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PARYRHHOYYLEBN-LOKQZNEXSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.423 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.537 |
| Compound Name | (E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.494457261538462 |
| Inchi | InChI=1S/C20H20O6/c1-23-15-8-6-14(11-17(15)24-2)20-19(12-22)25-18-10-13(4-3-9-21)5-7-16(18)26-20/h3-11,19-20,22H,12H2,1-2H3/b4-3+/t19-,20-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)/C=C/C=O)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients