1-(2,6-Dihydroxyphenyl)-3-hydroxybutan-1-one
PubChem CID: 163079592
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| Compound Synonyms | 3-hydroxy-1-(2,6-dihydroxyphenyl)butan-1-one, CHEBI:207361, 1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQNDTDKTNPRRBT-LURJTMIESA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 1-(2,6-Dihydroxyphenyl)-3-hydroxybutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8874952571428572 |
| Inchi | InChI=1S/C10H12O4/c1-6(11)5-9(14)10-7(12)3-2-4-8(10)13/h2-4,6,11-13H,5H2,1H3/t6-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C1=C(C=CC=C1O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients