7-Demethoxylegonol Acetate
PubChem CID: 44237572
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| Compound Synonyms | 7-Demethoxylegonol Acetate, CHEBI:69552, 5-(3-acetoxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran, 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate, 3-(2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl)propyl acetate, 7-Demethoxylegonol acetic acid, CHEMBL1834812, Q27137894 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYUKVCGRCMQIPB-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 7-Demethoxylegonol Acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7011258 |
| Inchi | InChI=1S/C20H18O5/c1-13(21)22-8-2-3-14-4-6-17-16(9-14)11-19(25-17)15-5-7-18-20(10-15)24-12-23-18/h4-7,9-11H,2-3,8,12H2,1H3 |
| Smiles | CC(=O)OCCCC1=CC2=C(C=C1)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