1-[2-(2-hydroxypropan-2-yl)-7-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]-1-benzofuran-5-yl]ethanone
PubChem CID: 162885581
Connections displayed (default: 10).
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[2-(2-hydroxypropan-2-yl)-7-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUZPTVPAUHASLU-ZBFHGGJFSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.703 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.107 |
| Compound Name | 1-[2-(2-hydroxypropan-2-yl)-7-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0053808 |
| Inchi | InChI=1S/C18H24O6/c1-9(19)10-6-11-8-13(17(2,3)22)24-15(11)12(7-10)14(20)16(21)18(4,5)23/h6-8,14,16,20-23H,1-5H3/t14-,16+/m1/s1 |
| Smiles | CC(=O)C1=CC(=C2C(=C1)C=C(O2)C(C)(C)O)[C@H]([C@@H](C(C)(C)O)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 Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Source_db:cmaup_ingredients