3-Hydroxy-9-methoxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID: 101109468
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-9-methoxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTQOYYBFIJKYGT-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.933 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.132 |
| Compound Name | 3-Hydroxy-9-methoxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8479836615384615 |
| Inchi | InChI=1S/C19H18O7/c1-7-6-11(24-5)8(2)15-12(7)19(23)26-17-10(4)14(20)13(18(21)22)9(3)16(17)25-15/h6,20H,1-5H3,(H,21,22) |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients