(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
PubChem CID: 96361207
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H27NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCVIWAFGWPJVGZ-HZRUHFOJSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.972 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.276 |
| Compound Name | (E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1865288782608694 |
| Inchi | InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+/t14-/m1/s1 |
| Smiles | C[C@@H](CO)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients