(-)-Kessane
PubChem CID: 91749835
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| Compound Synonyms | (-)-Kessane, WBHXSKHCVPVDDZ-CBLPJQPBSA-N |
|---|---|
| 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(C3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@@H]5C[C@@H]CC6C)OC5C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CC3COC(C3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.1.02,6]undecane |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O |
| Scaffold Graph Node Bond Level | C1CC2CC3COC(C3)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBHXSKHCVPVDDZ-WJVRHOARSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.255 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.743 |
| Synonyms | (–)-kessane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | (-)-Kessane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 208.34 |
| 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 | -3.305239 |
| Inchi | InChI=1S/C14H24O/c1-9-5-6-12-11(9)7-10-8-14(12,4)15-13(10,2)3/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14?/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]3CC2(OC3(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1584 - 3. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all