4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol
PubChem CID: 10544128
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| Compound Synonyms | CHEMBL450439 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IADMDBFYOJAYAV-QZPPMBFNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.175 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.749 |
| Compound Name | 4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.355203199999999 |
| Inchi | InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21+/m0/s1 |
| Smiles | CCO[C@@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all