9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-
PubChem CID: 11674044
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| Compound Synonyms | 877238-55-6, 1,6-DIHYDROXY-5-METHOXY-2-(METHOXYMETHYL)ANTHRACENE-9,10-DIONE, 9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-, CHEMBL445667, DTXSID80470429, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKHLOCIPXRSWKM-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.341 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.366 |
| Compound Name | 9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4446035565217397 |
| Inchi | InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3 |
| Smiles | COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all