1-[[5,5-dimethyl-4-oxo-2-[(E)-4-(2-oxochromen-7-yl)oxybut-2-en-2-yl]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 72163135
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| Compound Synonyms | CHEMBL2407435 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[5,5-dimethyl-4-oxo-2-[(E)-4-(2-oxochromen-7-yl)oxybut-2-en-2-yl]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C25H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXRDFTYXEGDCEI-XNTDXEJSSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.115 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.15 |
| Compound Name | 1-[[5,5-dimethyl-4-oxo-2-[(E)-4-(2-oxochromen-7-yl)oxybut-2-en-2-yl]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 453.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 453.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.016986624242426 |
| Inchi | InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+ |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C3=C(C(=O)C(O3)(C)C)CN4CCCC4C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geijera Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients