(4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID: 10868238
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=C[C@]C=C6C))C[C@@H]CC6))CO)C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCCC2=C1 |
| Inchi Key | LANJJAPTVZVEFL-ABAIWWIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dehydrocarissone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)C=CC1, CO |
| Compound Name | (4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,11,17H,5,7,9H2,1-4H3/t11-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(C)(C)O |
| 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 Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145