Methyl 2-(2,6-dihydroxy-3-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
PubChem CID: 162953549
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(2,6-dihydroxy-3-methylbenzoyl)-5-hydroxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOUKLPYPPSXGLF-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.394 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.448 |
| Compound Name | Methyl 2-(2,6-dihydroxy-3-methylbenzoyl)-5-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7925096000000003 |
| Inchi | InChI=1S/C17H16O7/c1-8-4-5-11(19)14(15(8)20)16(21)13-10(17(22)24-3)6-9(18)7-12(13)23-2/h4-7,18-20H,1-3H3 |
| Smiles | CC1=C(C(=C(C=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients