(4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
PubChem CID: 11107208
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| Compound Synonyms | (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1 |
| Np Classifier Class | Secoeudesmane sesquiterpenoids, Spirovetivane sesquiterpenoids |
| Deep Smiles | O=CC[C@H]CO5)C)C))CccC)cccc6C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CC(CC2CCCCC2)CO1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1CC(Cc2ccccc2)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKYZHMPSCAJJNT-GFCCVEGCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.233 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.684 |
| Synonyms | solafuranone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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 |
| Esol | -3.538979070588235 |
| Inchi | InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1 |
| Smiles | CC1=C(C(=CC=C1)C)C[C@@H]2CC(=O)OC2(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 Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788190595216 - 2. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all