(7R,9aS)-6-hydroxy-2',5-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,4'-cyclohex-2-ene]-1'-one
PubChem CID: 162937629
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,9aS)-6-hydroxy-2',5-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,4'-cyclohex-2-ene]-1'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APBGVZONJXQYFP-RNODOKPDSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.185 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.296 |
| Compound Name | (7R,9aS)-6-hydroxy-2',5-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,4'-cyclohex-2-ene]-1'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6213225999999996 |
| Inchi | InChI=1S/C20H25NO4/c1-21-9-6-12-10-15(24-2)19(23)18-17(12)13(21)4-7-20(18)8-5-14(22)16(11-20)25-3/h10-11,13,23H,4-9H2,1-3H3/t13-,20+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC[C@]34CCC(=O)C(=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients