Egonol-2-Methylpropanoate
PubChem CID: 56683117
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| Compound Synonyms | Egonol-2-Methylpropanoate, CHEBI:69554, CHEMBL1834814, DTXSID701138459, Q27137896, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylpropanoate, 3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl 2-methylpropanoate, 1204762-79-7 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOIMOJLRMXIUDV-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Egonol-2-Methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.504280420689655 |
| Inchi | InChI=1S/C23H24O6/c1-14(2)23(24)26-8-4-5-15-9-17-12-19(29-22(17)21(10-15)25-3)16-6-7-18-20(11-16)28-13-27-18/h6-7,9-12,14H,4-5,8,13H2,1-3H3 |
| Smiles | CC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients