8-Hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione
PubChem CID: 5319478
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| Compound Synonyms | 8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione, 82868-99-3, SCHEMBL3257870, LPMLREFNXDLTSN-UHFFFAOYSA-, 9,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-, DTXSID80415754, InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPMLREFNXDLTSN-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.649 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.854 |
| Compound Name | 8-Hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.084159163636364 |
| Inchi | InChI=1S/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients