Dihydroumbellulone
PubChem CID: 565267
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| Compound Synonyms | Dihydroumbellulone, (--)-Thujan-2-on, SCHEMBL26932487, HWBBMVBLJACLIN-UHFFFAOYSA-N, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-2-one #, 4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-2-one, Bicyclo[3.1.0]hexan-2-one, 4-methyl-1-(1-methylethyl)-, (1.alpha.,4.beta.,5.alpha.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC12 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | CCCC=O)CC5C3))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CCC2CC12 |
| Inchi Key | HWBBMVBLJACLIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydroumbellulone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Dihydroumbellulone |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1CC(=O)C2(C1C2)C(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 Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721 - 2. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601