Epiacorone
PubChem CID: 98934
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| Compound Synonyms | Epiacorone, Isoacorone, 4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione, NSC-147746, Isoacorone, (-)-, 1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione, CHEBI:173702, NSC147746, NSC241227, NSC-241227, NS00044236, Q67879933, Spiro[4,7-dione, 1-isopropyl-4,8-dimethyl-, (1R,4S,5S,8S)-(-)-, Spiro[4.5]decane-2, 4,8-dimethyl-1-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,5.beta.,8S*)]- |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Acorus calamus (sweet flag). Acorone is found in herbs and spices and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGUISGUERLMHFF-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.94 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.271 |
| Synonyms | Acorone, Epiacorone |
| Compound Name | Epiacorone |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Smiles | CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyclic ketones |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all