| Canonical Smiles | CC(=O)OC1COC2C1OCC2OC(=O)C |
|---|---|
| IUPAC Name | [(3S,3aR,6R,6aR)-6-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate |
| InChIKey | NEZQWZBCEHOWJS-UTINFBMNSA-N |
| INCHI | 1S/C10H14O6/c1-5(11)15-7-3-13-10-8(16-6(2)12)4-14-9(7)10/h7-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| Isomeric SMILES | CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)C |
| PubChem CID | 11770257 |
| Molecular Weight | 230.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furofurans |
| Subclass | Isosorbides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isosorbides |
| Alternative Parents | Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Isosorbide - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. |
| External Descriptors | Not available |
| Molecular Weight | 230.210 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 230.079 Da |
| Monoisotopic Mass | 230.079 Da |
| Topological Polar Surface Area | 71.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 272.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 |
