(E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
PubChem CID: 73349024
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2398588 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWFOAVBXINFPCW-PHRJPNOBSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.542 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.791 |
| Compound Name | (E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5592499565217386 |
| Inchi | InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+/t19-/m1/s1 |
| Smiles | C1=CC(=CC=C1CC[C@H](CC(=O)/C=C/C2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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