8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
PubChem CID: 58652615
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| Compound Synonyms | 90689-47-7, SCHEMBL14259800, DTXSID20729600, 8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-9-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMSOEIDIENNTHR-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.608 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.014 |
| Compound Name | 8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.242610399999999 |
| Inchi | InChI=1S/C17H14O7/c1-7-4-9(22-3)5-11-13(7)17(21)24-12-6-10(18)14(16(19)20)8(2)15(12)23-11/h4-6,18H,1-3H3,(H,19,20) |
| Smiles | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients