2,8-Dichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID: 14805249
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C16H12Cl2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADQHQQIXFSDQTR-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -6.991 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.899 |
| Compound Name | 2,8-Dichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.006 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.006 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.222359556521739 |
| Inchi | InChI=1S/C16H12Cl2O5/c1-6-12-9(4-8(19)13(6)17)22-15-7(2)14(18)10(21-3)5-11(15)23-16(12)20/h4-5,19H,1-3H3 |
| Smiles | CC1=C(C(=CC2=C1C(=O)OC3=CC(=C(C(=C3O2)C)Cl)OC)O)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients