Diploicin
PubChem CID: 68244
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| Compound Synonyms | Diploicin, Diploicine, 527-93-5, 2,4,7,9-Tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-11H-dibenzo[b,E][1,4]dioxepin-11-one, UNII-9RSX18V7BB, 9RSX18V7BB, 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one, DIPLOICIN [MI], NSC 5468, NSC-5468, DTXSID60200665, 11H-Dibenzo[b,e][1,4]dioxepin-11-one, 2,4,7,9-tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-, 3,5-DICHLORO-6-((3,5-DICHLORO-6-HYDROXY-4-METHOXY-O-TOLYL)OXY)-4,2-CRESOTIC ACID .EPSILON.-LACTONE, 4,2-CRESOTIC ACID, 3,5-DICHLORO-6-(3,5-DICHLORO-6-HYDROXY-4-METHOXY-O-TOLYLOXY)-, .EPSILON.-LACTONE, 5,6'-DIMETHYL-2',3-DIHYDROXY-4'-METHOXY-2,3',4,5'-TETRACHLORO-6-CARBOXYDIPHENYL ETHER 2',6-LACTONE, 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo(b)(1,4)benzodioxepin-6-one, 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,7,9-tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-, 2,4,7,9-TETRACHLORO-3-HYDROXY-8-METHOXY-1,6-DIMETHYL-11H-DIBENZO(B,E)(1,4)DIOXEPIN-11-ONE, Spectrum4_001990, KBioGR_002526, SCHEMBL2789574, CHEMBL1079645, DTXCID90123156, NSC5468, CHEBI:144143, AAA52793, CCG-40095, DB-239489, Q27272988, 11H-Dibenzo[b,4]dioxepin-11-one, 2,4,7,9-tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-, 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethyl-benzo[b][1,4]benzodioxepin-6-one, 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,7,9-tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-(8CI), 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,7,9-tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-(8CI)(9CI), 2,4,7,9-Tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-11H-dibenzo[b,e]-[1,4]dioxepin-11-one, 2,4,7,9-Tetrachloro-3-hydroxy-8-methoxy-1,6-dimethyl-11H-dibenzo[b,e][1,4]dioxepin-11-one #, 3,5-DICHLORO-6-((3,5-DICHLORO-6-HYDROXY-4-METHOXY-O-TOLYL)OXY)-4,2-CRESOTIC ACID EPSILON-LACTONE, 4,2-CRESOTIC ACID, 3,5-DICHLORO-6-(3,5-DICHLORO-6-HYDROXY-4-METHOXY-O-TOLYLOXY)-, EPSILON-LACTONE |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C16H10Cl4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXZCNBVMHHTPKA-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -6.475 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.543 |
| Compound Name | Diploicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.925 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.928 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4123906 |
| Inchi | InChI=1S/C16H10Cl4O5/c1-4-6-13(9(19)11(21)7(4)17)24-12-5(2)8(18)14(23-3)10(20)15(12)25-16(6)22/h21H,1-3H3 |
| Smiles | CC1=C2C(=C(C(=C1Cl)O)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