2-[(1S)-1-phenylethyl]-6-[(1R)-1-phenylethyl]phenol
PubChem CID: 44445793
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL398564 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S)-1-phenylethyl]-6-[(1R)-1-phenylethyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C22H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYPMHOYLEBBBGY-CALCHBBNSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -5.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.011 |
| Compound Name | 2-[(1S)-1-phenylethyl]-6-[(1R)-1-phenylethyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.835315834782609 |
| Inchi | InChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-17,23H,1-2H3/t16-,17+ |
| Smiles | C[C@@H](C1=CC=CC=C1)C2=C(C(=CC=C2)[C@H](C)C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all