(4,5-Dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
PubChem CID: 85765789
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSJXDCLZHHMLNT-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.859 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.694 |
| Compound Name | (4,5-Dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5465786 |
| Inchi | InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(20)4-9)18(23)16-12(17(11)22)5-10(24-2)6-14(16)21/h3-6,20-21H,7H2,1-2H3 |
| Smiles | CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Neesiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients