1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-2-methylpropan-1-one
PubChem CID: 155537438
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4475356 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-2-methylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C28H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSQQDVYOEWVZTN-GIJQJNRQSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.727 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.553 |
| Compound Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.456829436363638 |
| Inchi | InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)9-14-21-26(31)22-15-23(19-10-12-20(29)13-11-19)33-28(22)24(27(21)32)25(30)17(3)4/h7,9-13,15,17,29,31-32H,6,8,14H2,1-5H3/b18-9+ |
| Smiles | CC(C)C(=O)C1=C2C(=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)O)C=C(O2)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients