Lupulone F
PubChem CID: 11414391
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| Compound Synonyms | Lupulone F, 1-(6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropan-1-one, 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpropan-1-one, CHEMBL509584, 1-[2,3-dihydro-6-hydroxy-2-(1-hydroxy-1-methylethyl)-7-benzofuranyl]-2-methyl-1-propanone, 842121-75-9 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SARQIFQXVJEXIY-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.855 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.354 |
| Compound Name | Lupulone F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.309974410526316 |
| Inchi | InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3 |
| Smiles | CC(C)C(=O)C1=C(C=CC2=C1OC(C2)C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all