(2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol
PubChem CID: 636721
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| Compound Synonyms | 2,3,4-Trimethyl-2,3-dihydro-benzofuran-5,7-diol, (2S,3R)-2,3,4-trimethyl-2,3-dihydrobenzofuran-5,7-diol, (2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol, 2,3,4-Trimethyl-5,7-dihydroxy-2,3-dihydrobenzofuran, CHEMBL463315, CHEBI:224184, (2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzouran-5,7-diol, 5,7-benzofurandiol, 2,3-dihydro-2,3,4-trimethyl-, (2S,3R)-, rel-(2R,3S)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C11H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SASOPTOEUQXKMB-FSPLSTOPSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.465 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.363 |
| Compound Name | (2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.835568857142857 |
| Inchi | InChI=1S/C11H14O3/c1-5-7(3)14-11-9(13)4-8(12)6(2)10(5)11/h4-5,7,12-13H,1-3H3/t5-,7-/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC2=C(C=C(C(=C12)C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cosmos Bipinnatus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Maderaspatensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all