1-[(2R,3R)-3,6-dihydroxy-2-propan-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID: 163194363
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2R,3R)-3,6-dihydroxy-2-propan-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGKKUWCFPBWXKF-CHWSQXEVSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.239 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.723 |
| Compound Name | 1-[(2R,3R)-3,6-dihydroxy-2-propan-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7507318705882353 |
| Inchi | InChI=1S/C13H16O4/c1-6(2)13-12(16)9-4-8(7(3)14)10(15)5-11(9)17-13/h4-6,12-13,15-16H,1-3H3/t12-,13-/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H](C2=CC(=C(C=C2O1)O)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients