2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(butylamino)acetate
PubChem CID: 137660358
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| Compound Synonyms | CHEMBL4102081 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(butylamino)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H33NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOLNGAUJYAYCBL-OAQYLSRUSA-N |
| Fcsp3 | 0.52 |
| Logs | -5.206 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.991 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(butylamino)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.677663877419356 |
| Inchi | InChI=1S/C25H33NO5/c1-7-9-10-26-15-22(27)31-25(5,6)21-13-17-11-16-12-18(24(3,4)8-2)23(28)30-20(16)14-19(17)29-21/h8,11-12,14,21,26H,2,7,9-10,13,15H2,1,3-6H3/t21-/m1/s1 |
| Smiles | CCCCNCC(=O)OC(C)(C)[C@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients