3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
PubChem CID: 5315568
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| Compound Synonyms | SCHEMBL2640141, CHEBI:229010, 3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide, 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzouran-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C12H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZFPYEQIYOWDGH-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.744 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.355 |
| Compound Name | 3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9928801999999997 |
| Inchi | InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3 |
| Smiles | CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients