5-Hydroxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
PubChem CID: 91054771
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| Compound Synonyms | CHEMBL4634244 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCYAGNPYGLPDKO-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.186 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.035 |
| Compound Name | 5-Hydroxy-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4044577999999996 |
| Inchi | InChI=1S/C10H14O3/c1-10(2)4-7(11)3-6-5-13-9(12)8(6)10/h7,11H,3-5H2,1-2H3 |
| Smiles | CC1(CC(CC2=C1C(=O)OC2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients