(4aR,9aR)-3,5,5,9a-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulen-9-one
PubChem CID: 101417506
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| 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 | CC1CCCCC2CCCCC12 |
| Np Classifier Class | Allohimachalane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@]CC6))C)C=O)CCCC7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC2CCCCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,9aR)-3,5,5,9a-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCCCC2C=CCCC12 |
| Inchi Key | ONVBTIRUZXIQMC-IUODEOHRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isohimachalone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC(C)=O |
| Compound Name | (4aR,9aR)-3,5,5,9a-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulen-9-one |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11-7-9-15(4)12(10-11)14(2,3)8-5-6-13(15)16/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@](CC1)(C(=O)CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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