N-[2-(4-hydroxyphenyl)ethyl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
PubChem CID: 101940775
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[2-(4-hydroxyphenyl)ethyl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNLPTOWLEMOQEF-MUURBNQUSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.297 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.126 |
| Compound Name | N-[2-(4-hydroxyphenyl)ethyl]-2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.624828 |
| Inchi | InChI=1S/C20H27NO3/c1-2-3-4-5-18-16(8-11-19(18)23)14-20(24)21-13-12-15-6-9-17(22)10-7-15/h3-4,6-7,9-10,16,18,22H,2,5,8,11-14H2,1H3,(H,21,24)/b4-3-/t16-,18-/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)NCCC2=CC=C(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients