Khusian-2-one
PubChem CID: 6428390
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| Compound Synonyms | Khusian-2-one, UHZYAHDPWSUMQZ-ZGBLGHFFSA-N |
|---|---|
| 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 | CC1CC23CCCC2CC1CC3 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@@]5CCCC=O)C6))C6C)C))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC23CCCC2CC1CC3 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-2,6,6,7-tetramethyltricyclo[5.2.2.01,5]undecan-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CC23CCCC2CC1CC3 |
| Inchi Key | UHZYAHDPWSUMQZ-ZGBLGHFFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | khusian-2-one (helifolan-2-one) |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Khusian-2-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-11H,5-9H2,1-4H3/t10-,11?,14?,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@]13CCC(C2(C)C)(C(=O)C3)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129