Methyl 8-chloro-10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
PubChem CID: 71439318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-chloro-10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H15ClO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFEGOSMNEXLZRW-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.897 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.432 |
| Compound Name | Methyl 8-chloro-10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.046 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2342416571428565 |
| Inchi | InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-15-7(2)10(18(24)26-4)13(22)8(3)16(15)28-19(11)25/h5,22-23H,1-4H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients