(E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one
PubChem CID: 71579642
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| Compound Synonyms | CHEMBL2347640, (E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H29NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEJKTNXAIXCFSD-NAFZGJECSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.115 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.697 |
| Compound Name | (E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5905274444444446 |
| Inchi | InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21+/m0/s1 |
| Smiles | C1CCN(CC1)C(=O)/C=C/CCCC[C@@H]([C@@H](C2=CC3=C(C=C2)OCO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all