8-Hydroxy-3-(2-hydroxy-4-oxopentyl)-6-methoxyisochromen-1-one
PubChem CID: 145952028
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| Compound Synonyms | LL-Z1640-6, CHEMBL4172101, CHEBI:198391, 8-hydroxy-3-(2-hydroxy-4-oxopentyl)-6-methoxyisochromen-1-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-hydroxy-3-[(2R)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOGIETXRGNNQCS-JTQLQIEISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.692 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.488 |
| Compound Name | 8-Hydroxy-3-(2-hydroxy-4-oxopentyl)-6-methoxyisochromen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8194603523809527 |
| Inchi | InChI=1S/C15H16O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7,10,17-18H,3,6H2,1-2H3/t10-/m0/s1 |
| Smiles | CC(=O)C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients