4-[[(3R,4R,5S)-5-ethoxy-4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol
PubChem CID: 25156703
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| Compound Synonyms | CHEMBL574119, 4-[[(3R,4R,5S)-5-ethoxy-4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(3R,4R,5S)-5-ethoxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIRHQPXXACNGLB-JKSBSHDWSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.416 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.387 |
| Compound Name | 4-[[(3R,4R,5S)-5-ethoxy-4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.488294857142858 |
| Inchi | InChI=1S/C22H28O6/c1-4-27-22-17(10-15-6-8-19(24)21(12-15)26-3)16(13-28-22)9-14-5-7-18(23)20(11-14)25-2/h5-8,11-12,16-17,22-24H,4,9-10,13H2,1-3H3/t16-,17+,22-/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]([C@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all