Egonolpropanoate
PubChem CID: 56679786
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| Compound Synonyms | Egonolpropanoate, CHEBI:69553, Egonol propanoate, CHEMBL1834813, DTXSID401316474, Q27137895, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propylpropanoate, 5-(3-propanoyloxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran, 1007348-79-9 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| 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 propanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C22H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDGRTOUNCQCWMA-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Egonolpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.071882971428573 |
| Inchi | InChI=1S/C22H22O6/c1-3-21(23)25-8-4-5-14-9-16-12-18(28-22(16)20(10-14)24-2)15-6-7-17-19(11-15)27-13-26-17/h6-7,9-12H,3-5,8,13H2,1-2H3 |
| Smiles | CCC(=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