(2E,4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexa-2,4-dienoic acid
PubChem CID: 44448288
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| Compound Synonyms | CHEMBL256762 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexa-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDBFUCVJNKRICB-PGWPIGLESA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.424 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.764 |
| Compound Name | (2E,4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexa-2,4-dienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8123584782608697 |
| Inchi | InChI=1S/C17H18O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4-5,7,20H,6,8H2,1-3H3,(H,18,19)/b7-5+,9-4+ |
| Smiles | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/C=C/C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all