beta-Cuparenone
PubChem CID: 10998446
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| Compound Synonyms | beta-Cuparenone, (4R)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one |
|---|---|
| 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 | CC1CCC(C2CCCCC2)C1 |
| Np Classifier Class | Cuparane sesquiterpenoids |
| Deep Smiles | O=CC[C@@]CC5)C)C))C)cccccc6))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccccc2)C1 |
| Inchi Key | MTWLTRIBMFLOIL-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-cuparenone, cuparenone, beta-, cuparenone,β- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | beta-Cuparenone |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| 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 |
| Inchi | InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@]2(CC(=O)CC2(C)C)C |
| 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 Platycladus Orientalis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Thuja Orientalis (Plant) Rel Props:Source_db:npass_chem_all