(7S)-3'-[(1R)-1-hydroxyethyl]spiro[5,6-dihydrocyclopenta[c]pyridine-7,5'-furan]-2'-one
PubChem CID: 45101897
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S)-3'-[(1R)-1-hydroxyethyl]spiro[5,6-dihydrocyclopenta[c]pyridine-7,5'-furan]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMPIWXGTGMOEMD-OQPBUACISA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.139 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.382 |
| Compound Name | (7S)-3'-[(1R)-1-hydroxyethyl]spiro[5,6-dihydrocyclopenta[c]pyridine-7,5'-furan]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 231.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 231.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.187132670588235 |
| Inchi | InChI=1S/C13H13NO3/c1-8(15)10-6-13(17-12(10)16)4-2-9-3-5-14-7-11(9)13/h3,5-8,15H,2,4H2,1H3/t8-,13+/m1/s1 |
| Smiles | C[C@H](C1=C[C@]2(CCC3=C2C=NC=C3)OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients