8-Hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID: 4483899
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| Compound Synonyms | 8-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione, CHEBI:66029, 123049-14-9, 8-hydroxy-2-(1'-hydroxyethyl)naphtho-[2,3-b]-furan-4,9-dione, 8-hydroxy-2-(1-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione, CHEMBL486599, DTXSID80403651, Q27134532 |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C14H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKCXAMWUYPZVFL-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.465 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.047 |
| Compound Name | 8-Hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0697408526315786 |
| Inchi | InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3 |
| Smiles | CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kigelia Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabebuia Impetiginosa (Plant) Rel Props:Source_db:npass_chem_all