(5S)-2-Methyl-5-[5-(2-methylpropyl)-3-furanyl]-2-cyclohexen-1-one
PubChem CID: 5315457
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| Compound Synonyms | DTXSID001167722, (5S)-2-Methyl-5-[5-(2-methylpropyl)-3-furanyl]-2-cyclohexen-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C2CCCC2)C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCcoccc5)[C@H]CC=CC=O)C6))C))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC(C2CCOC2)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(c2ccoc2)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORQIZUYAGXZVPI-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 3.0 |
| Synonyms | bilobanone |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, coc |
| Compound Name | (5S)-2-Methyl-5-[5-(2-methylpropyl)-3-furanyl]-2-cyclohexen-1-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 | -3.410549658823529 |
| Inchi | InChI=1S/C15H20O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12H,5-6,8H2,1-3H3/t12-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1=O)C2=COC(=C2)CC(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 Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all