Kessane
PubChem CID: 11310616
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| Compound Synonyms | Kessane, 3321-66-2, (1S,2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane, 1,4-Ethano-1H-cyclopent(c)oxepin, octahydro-1,3,3,6-tetramethyl-, (1S-(1alpha,4alpha,5abeta,6alpha,8aalpha))-, DTXSID90186862, (1S,2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo(6.2.2.02,6)dodecane, DTXCID30109353, (1R,3aR,4S,7R,8aR)-1,4,9,9-Tetramethyldecahydro-4,7-(epoxymethano)azulene, 1,4-Ethano-1H-cyclopent(c)oxepin, octahydro-1,3,3,6-tetramethyl-, (1S,4R,5aR,6R,8aR)-, 1,4-Ethano-1H-cyclopent[c]oxepin, octahydro-1,3,3,6-tetramethyl-, (1S,4R,5aR,6R,8aR)-, 9-Oxatricyclo(5.3.2.0.(2,6))dodecane,1,5,8,8,-tetramethyl, (1S,2R,5R,6R,7R)-, 9-Oxatricyclo[5.3.2.0.(2,6)]dodecane,1,5,8,8,-tetramethyl, [1S,2R,5R,6R,7R]-, CHEBI:197052, (1S,5abeta,8aalpha)-Octahydro-1,3,3,6alpha-tetramethyl-1alpha,4alpha-ethano-1H-cyclopent[c]oxepin, AKOS040752252, (1S,2S,5S,6S,8S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@@H]5C[C@H]CC[C@]7C)OC6C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRVMFXFSGYDNJI-HVNMYJMUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.437 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.776 |
| Synonyms | kessane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Kessane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6127063999999995 |
| Inchi | InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]3CC[C@@]2(OC3(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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