1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-phenyl-1-benzofuran-7-yl]-2-methylbutan-1-one
PubChem CID: 155535605
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| Compound Synonyms | CHEMBL4471881 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| 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-phenyl-1-benzofuran-7-yl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C29H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGVMNNWIJGXKTL-XDJHFCHBSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.512 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.17 |
| Compound Name | 1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-phenyl-1-benzofuran-7-yl]-2-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.825903036363635 |
| Inchi | InChI=1S/C29H34O4/c1-6-20(5)26(30)25-28(32)22(16-15-19(4)12-10-11-18(2)3)27(31)23-17-24(33-29(23)25)21-13-8-7-9-14-21/h7-9,11,13-15,17,20,31-32H,6,10,12,16H2,1-5H3/b19-15+ |
| Smiles | CCC(C)C(=O)C1=C2C(=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)O)C=C(O2)C3=CC=CC=C3 |
| 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