[(2E,4E,6S)-7-benzoyloxy-6-hydroxyhepta-2,4-dienyl] benzoate
PubChem CID: 155563259
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| Compound Synonyms | CHEMBL4572761 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,4E,6S)-7-benzoyloxy-6-hydroxyhepta-2,4-dienyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKZHJDDTYLGJIC-HKXUZJGWSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.556 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.828 |
| Compound Name | [(2E,4E,6S)-7-benzoyloxy-6-hydroxyhepta-2,4-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.993231661538462 |
| Inchi | InChI=1S/C21H20O5/c22-19(16-26-21(24)18-12-6-2-7-13-18)14-8-3-9-15-25-20(23)17-10-4-1-5-11-17/h1-14,19,22H,15-16H2/b9-3+,14-8+/t19-/m0/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC/C=C/C=C/[C@@H](COC(=O)C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Cherrevensis (Plant) Rel Props:Source_db:cmaup_ingredients