6-(Hydroxymethyl)-1,5,5-trimethylbicyclo[2.1.1]hexan-2-one
PubChem CID: 101638096
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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 | CC1CC2CC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OCCCCC=O)C5C5C)C))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CC1C2 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-1,5,5-trimethylbicyclo[2.1.1]hexan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CC1C2 |
| Inchi Key | MKYPMAXOCHCQNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 5-hydroxymethyl-1,6,6-trimethylbicyclo[2.1.1]hexan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 6-(Hydroxymethyl)-1,5,5-trimethylbicyclo[2.1.1]hexan-2-one |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)7(6)5-11/h6-7,11H,4-5H2,1-3H3 |
| Smiles | CC1(C2CC(=O)C1(C2CO)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603