Egonolbutanoate
PubChem CID: 44237573
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| Compound Synonyms | Egonolbutanoate, CHEBI:69555, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate, 5-(3-butanoyloxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran, 3-(2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)propyl butanoate, CHEMBL1834815, Q27137897 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| 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 butanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIUFRHWVDXFFEI-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Egonolbutanoate |
| 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 | -5.305980420689656 |
| Inchi | InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3 |
| Smiles | CCCC(=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