1,3,5-Trioxepane
PubChem CID: 22294
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| Compound Synonyms | 1,3,5-Trioxepane, 1,3,5-TRIOXACYCLOHEPTANE, 5981-06-6, 038R511H1R, NSC-511991, UNII-038R511H1R, DTXSID80208547, NSC 511991, 1,5-Trioxepane, NSC511991, 1,3,5-trioxepan, 1,5-Trioxacycloheptane, SCHEMBL1246546, DTXCID30131038, Q27247541 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC1 |
| Deep Smiles | OCOCCOC7 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1COCOCO1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 40.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trioxepane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O3 |
| Scaffold Graph Node Bond Level | C1COCOCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULAGGPJVDRGWTI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.521 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.637 |
| Synonyms | 1,3,5-trioxepane |
| Esol Class | Very soluble |
| Functional Groups | C1COCOCO1 |
| Compound Name | 1,3,5-Trioxepane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 104.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.2208509999999999 |
| Inchi | InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2 |
| Smiles | C1COCOCO1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 4. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644128