2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(2-cyanoethyl)carbamate
PubChem CID: 137638110
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4071669 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| 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 N-(2-cyanoethyl)carbamate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DADBLOANOJPVBT-LJQANCHMSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.395 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.298 |
| 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 N-(2-cyanoethyl)carbamate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.166680666666668 |
| Inchi | InChI=1S/C23H26N2O5/c1-6-22(2,3)16-11-14-10-15-12-19(28-17(15)13-18(14)29-20(16)26)23(4,5)30-21(27)25-9-7-8-24/h6,10-11,13,19H,1,7,9,12H2,2-5H3,(H,25,27)/t19-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)NCCC#N |
| 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