3-Dechloro-4-O-methyldiploicin
PubChem CID: 138756190
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| Compound Synonyms | 3-Dechloro-4-O-methyldiploicin, CHEBI:144150 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,8-trichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C17H13Cl3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEZSUFJPGFDKIG-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -8.016 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.232 |
| Compound Name | 3-Dechloro-4-O-methyldiploicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 401.983 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.983 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 403.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0244990000000005 |
| Inchi | InChI=1S/C17H13Cl3O5/c1-6-10-8(5-9(22-3)11(6)18)24-14-7(2)12(19)15(23-4)13(20)16(14)25-17(10)21/h5H,1-4H3 |
| Smiles | CC1=C2C(=CC(=C1Cl)OC)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