Isoacorone
PubChem CID: 11402120
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| Compound Synonyms | Isoacoron, 6168-64-5, Isoacorone, NSC-147746, (-)-Isoacorone, EINECS 228-206-8, NSC 147746, JXC4LT8GCA, DTXSID601318383, (1R-(1alpha,4beta,5beta,8S*))-1-Isopropyl-4,8-dimethylspiro(4.5)decane-2,7-dione, Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R-(1alpha,4beta,5beta(S*)))-, Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-,(1R,4S,5S,8S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2(CCC(C)C2)C1 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC[C@H]C=O)C[C@@H][C@@]5CC[C@@H]C=O)C6))C)))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC2(CCC(O)C2)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,5S,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2(CCC(=O)C2)C1 |
| Inchi Key | AGUISGUERLMHFF-GVARAGBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | iso-acorone, isoacorone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Isoacorone |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698498 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719