1-[(2R)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutan-1-one
PubChem CID: 145957274
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| Compound Synonyms | CHEMBL4162991 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2R)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWWAXPUDHDKOBQ-MRXNPFEDSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.704 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.28 |
| Compound Name | 1-[(2R)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.785258430769231 |
| Inchi | InChI=1S/C21H30O5/c1-11(2)7-8-13-18(23)14-10-16(21(5,6)25)26-20(14)17(19(13)24)15(22)9-12(3)4/h7,12,16,23-25H,8-10H2,1-6H3/t16-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C2C(=C(C(=C1O)CC=C(C)C)O)C[C@@H](O2)C(C)(C)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