(3S,3aS,9aS)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,8,9-hexahydro-1H-indeno[1,7a-c]pyrrol-7-one
PubChem CID: 162884893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,9aS)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,8,9-hexahydro-1H-indeno[1,7a-c]pyrrol-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H29NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIOKUXWVWCSZCW-LYLBAIIYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.048 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.423 |
| Compound Name | (3S,3aS,9aS)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,8,9-hexahydro-1H-indeno[1,7a-c]pyrrol-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0474698 |
| Inchi | InChI=1S/C22H29NO2/c1-14-4-6-17(24)12-16(14)5-7-18-20-9-8-19-15(2)23(3)13-22(19,20)11-10-21(18)25/h4,6,12,15,19,24H,5,7-11,13H2,1-3H3/t15-,19+,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CCC3=C(C(=O)CC[C@]23CN1C)CCC4=C(C=CC(=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients