[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 10406174
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFDLBJAQGFWTKC-GXFMFHEASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.951 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.999 |
| Compound Name | [(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.385358430769232 |
| Inchi | InChI=1S/C21H29NO4/c1-13-11-22(3)12-17-14(2)19(10-16(13)17)26-21(24)8-6-15-5-7-18(23)20(9-15)25-4/h5-9,13-14,16-17,19,23H,10-12H2,1-4H3/b8-6+/t13-,14-,16-,17-,19+/m1/s1 |
| Smiles | C[C@@H]1CN(C[C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mucuna Birdwoodiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients