(E)-3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal
PubChem CID: 5319188
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHIYVGKMRUPRNM-OWOJBTEDSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.167 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.174 |
| Compound Name | (E)-3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.837376356521739 |
| Inchi | InChI=1S/C18H18O5/c19-7-1-2-12-3-5-17(22)15(9-12)16-10-13(4-6-18(16)23)8-14(21)11-20/h1-7,9-10,14,20-23H,8,11H2/b2-1+ |
| Smiles | C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)/C=C/C=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients