1s,4R,7R,11R-1,3,4,7-Tetramethyltricyclo[5.3.1.0(4,11)]undec-2-en-8-one
PubChem CID: 595401
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| Compound Synonyms | DLQLSDBJZVQCLE-UHFFFAOYSA-N, 1s,4R,7R,11R-1,3,4,7-Tetramethyltricyclo[5.3.1.0(4,11)]undec-2-en-8-one, 1S,4R,7R,11R-1,3,4,7-TETRAMETHYLTRICYCLO [5.3.1.0(4,11)]UNDEC-2-EN-8-ONE, 2,2a,4a,7a-Tetramethyl-2a,3,4,4a,6,7,7a,7b-octahydro-5H-cyclopenta[cd]inden-5-one #, 137235-42-8 |
|---|---|
| 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 | CC1CCC2CCC3CCC1C23 |
| Np Classifier Class | Isocomane sesquiterpenoids |
| Deep Smiles | O=CCCCCC6C)CCC5C)C=C8)C)))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC1C23 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,4,7-tetramethyltricyclo[5.3.1.04,11]undec-2-en-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CCC2C=CC3CCC1C23 |
| Inchi Key | DLQLSDBJZVQCLE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1s, 4r, 7r, 11r-1, 3, 4, 7-tetramethyltricyclo[5.3.1.0(4, 11)] undec-2-en-8-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 1s,4R,7R,11R-1,3,4,7-Tetramethyltricyclo[5.3.1.0(4,11)]undec-2-en-8-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10-9-13(2)6-5-11(16)15(4)8-7-14(10,3)12(13)15/h9,12H,5-8H2,1-4H3 |
| Smiles | CC1=CC2(CCC(=O)C3(C2C1(CC3)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 Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165