1-[7-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone
PubChem CID: 163071149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[7-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOUTYTLMJXBAIR-AWEZNQCLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.02 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.934 |
| Compound Name | 1-[7-[(2S)-2,3-dihydroxy-3-methylbutyl]-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6238522173913044 |
| Inchi | InChI=1S/C18H24O5/c1-10(19)11-6-12(8-14(20)17(2,3)21)16-13(7-11)9-15(23-16)18(4,5)22/h6-7,9,14,20-22H,8H2,1-5H3/t14-/m0/s1 |
| Smiles | CC(=O)C1=CC(=C2C(=C1)C=C(O2)C(C)(C)O)C[C@@H](C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Source_db:cmaup_ingredients