6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID: 5320219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHLYXVVMTLBCBD-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.277 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.13 |
| Compound Name | 6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-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 | -2.8217228000000003 |
| Inchi | InChI=1S/C17H14O5/c1-8-7-22-16-10-4-5-11-9(3-2-6-17(11,20)21)13(10)15(19)14(18)12(8)16/h4-5,7,20-21H,2-3,6H2,1H3 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swertia Randainensis (Plant) Rel Props:Source_db:cmaup_ingredients