(4aS)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID: 10889388
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CCC=CC=CC)C=O)CC[C@@]6CC%10))C)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUIFDRMJKLJEJE-HNNXBMFYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.396 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.798 |
| Synonyms | beta-cyperone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C=C(C)C |
| Compound Name | (4aS)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1437079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m0/s1 |
| Smiles | CC1=C2C=C(CC[C@]2(CCC1=O)C)C(C)C |
| Nring | 2.0 |
| 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 Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all