| Canonical Smiles | CC1(OC(=O)C(=CC2=CC(=CC=C2)O)C(=O)O1)C |
|---|---|
| IUPAC Name | 5-[(3-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
| InChIKey | LCLVJNFWTMYFRL-UHFFFAOYSA-N |
| INCHI | 1S/C13H12O5/c1-13(2)17-11(15)10(12(16)18-13)7-8-4-3-5-9(14)6-8/h3-7,14H,1-2H3 |
| Molecular Weight | 248.23 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
| Alternative Parents | Ketals 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dioxanes Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Ketal - Meta-dioxane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
| External Descriptors | Not available |
| Molecular Weight | 248.230 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 248.068 Da |
| Monoisotopic Mass | 248.068 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 374.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
