2,4,7,9-Tetrachloro-3,8-dimethoxy-1,6-dimethyl-11H-dibenzo[b,E][1,4]dioxepin-11-one
PubChem CID: 634078
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DIPLOICIN METHYL ETHER, 19314-80-8, 2,4,7,9-Tetrachloro-3,8-dimethoxy-1,6-dimethyl-11H-dibenzo[b,E][1,4]dioxepin-11-one, 2,4,8,10-tetrachloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one, KBio2_007486, Spectrum_001844, SpecPlus_000655, KBioSS_002353, DivK1c_006751, CHEMBL3039100, KBio1_001695, KBio2_002350, KBio2_004918, PPFWMXVOIABRTP-UHFFFAOYSA-N, 11H-Dibenzo[b,e][1,4]dioxepin-11-one, 2,4,7,9-tetrachloro-3,8-dimethoxy-1,6-dimethyl-, 2,4,7,9-Tetrachloro-3,8-dimethoxy-1,6-dimethyl-11H-dibenzo[b,E][1,4]dioxepin-11-one # |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | 2,4,8,10-tetrachloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C17H12Cl4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPFWMXVOIABRTP-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -8.258 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.105 |
| Compound Name | 2,4,7,9-Tetrachloro-3,8-dimethoxy-1,6-dimethyl-11H-dibenzo[b,E][1,4]dioxepin-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.941 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.944 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.621296461538463 |
| Inchi | InChI=1S/C17H12Cl4O5/c1-5-7-13(10(20)14(23-3)8(5)18)25-12-6(2)9(19)15(24-4)11(21)16(12)26-17(7)22/h1-4H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)OC)Cl)OC3=C(C(=C(C(=C3OC2=O)Cl)OC)Cl)C |
| 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;npass_chem_all