(-)-Rosmadial
PubChem CID: 72996596
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| Compound Synonyms | (-)-Rosmadial |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Rosmarinus officinalis (rosemary). Rosmadial is found in many foods, some of which are herbs and spices, cloves, nutmeg, and common sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzofurans |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBWRHBJFAVSAMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (-)-Rosmadial |
| Compound Name | (-)-Rosmadial |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.0402234 |
| Inchi | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3 |
| Smiles | CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C=O)(C)C)C(=O)O2)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all