2-(6-Hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde
PubChem CID: 11587670
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| Compound Synonyms | CHEMBL491481 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCDQUVGVHYDBBS-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.429 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.328 |
| Compound Name | 2-(6-Hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8751260956521745 |
| Inchi | InChI=1S/C17H12O6/c1-20-9-2-3-10-12(7-18)17(23-14(10)4-9)11-5-15-16(6-13(11)19)22-8-21-15/h2-7,19H,8H2,1H3 |
| Smiles | COC1=CC2=C(C=C1)C(=C(O2)C3=CC4=C(C=C3O)OCO4)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all