(E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
PubChem CID: 11723901
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| Compound Synonyms | CHEMBL502589 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTJBEIASUZSOPG-YLZBSDIZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.358 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.239 |
| Compound Name | (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9043304000000005 |
| Inchi | InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1 |
| Smiles | CO[C@@H](CCC1=CC=C(C=C1)O)CC(=O)/C=C/C2=CC=C(C=C2)O |
| 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