methyl 2-[(1R,6S)-1-hydroxy-4-oxo-6-(3-phenylprop-2-enoylamino)cyclohex-2-en-1-yl]acetate
PubChem CID: 162868220
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,6S)-1-hydroxy-4-oxo-6-(3-phenylprop-2-enoylamino)cyclohex-2-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTPJVIGCNHPGKJ-YJBOKZPZSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.793 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.118 |
| Compound Name | methyl 2-[(1R,6S)-1-hydroxy-4-oxo-6-(3-phenylprop-2-enoylamino)cyclohex-2-en-1-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5655824000000003 |
| Inchi | InChI=1S/C18H19NO5/c1-24-17(22)12-18(23)10-9-14(20)11-15(18)19-16(21)8-7-13-5-3-2-4-6-13/h2-10,15,23H,11-12H2,1H3,(H,19,21)/t15-,18-/m0/s1 |
| Smiles | COC(=O)C[C@]1(C=CC(=O)C[C@@H]1NC(=O)C=CC2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients