Acorone
PubChem CID: 5316254
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acorone, 10121-28-5, D9L24VH6YT, UNII-D9L24VH6YT, Isoacorone, (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione, 4,8-Dimethyl-1-(1-methylethyl)spiro(4.5)decane-2,7-dione (1R-(1alpha,4beta,5alpha,8R*))-, Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R-(1alpha,4beta,5alpha,8R*))-, Acoron, (1R,4S,5S,8R)-4,8-DIMETHYL-1-(1-METHYLETHYL)SPIRO(4.5)DECANE-2,7-DIONE, (1R,4S,5S,8R)-4,8-Dimethyl-1-(1-methylethyl)spiro[4.5]decane-2,7-dione, (1S,4R,5S,8R)-1,8-DIMETHYL-4-PROPAN-2-YLSPIRO(4.5)DECANE-3,9-DIONE, SPIRO(4.5)DECANE-2,7-DIONE, 4,8-DIMETHYL-1-(1-METHYLETHYL)-, (1R,4S,5S,8R)-, Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1R,4S,5S,8R)-, SPIRO(4.5)DECANE-2,7-DIONE, 4,8-DIMETHYL-1-(1-METHYLETHYL)-, (1R-(1alpha,4beta,5beta(R*)))-, Spiro[4.5]decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, [1R-[1alpha,4beta,5beta(R*)]]-, AGUISGUERLMHFF-PKIAMQTDSA-N, Q67879591 |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Prediction Hob | 0.0 |
| 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 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGUISGUERLMHFF-PKIAMQTDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | acorone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Acorone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.053801 |
| 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+/m1/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:Source_db:cmaup_ingredients;npass_chem_all