≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCCCC(=O)C=CC1C(CC2C1CC(=O)O2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 |
|---|---|
| IUPAC Name | [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate |
| InChIKey | KVAPQSSLLZXBHI-LMXHIZBGSA-N |
| INCHI | 1S/C28H30O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,23-26H,2-3,5,10,17-18H2,1H3/b16-15+/t23-,24-,25-,26+/m1/s1 |
| Isomeric SMILES | CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4 |
| PubChem CID | 6577155 |
| Molecular Weight | 446.55 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Benzoic acid esters Benzoyl derivatives Gamma butyrolactones Dicarboxylic acids and derivatives Oxolanes Enones Acryloyl compounds Ketones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Biphenyl - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Dicarboxylic acid or derivatives - Gamma butyrolactone - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Oxolane - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
| Molecular Weight | 446.500 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 10 |
| Exact Mass | 446.209 Da |
| Monoisotopic Mass | 446.209 Da |
| Topological Polar Surface Area | 69.700 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 714.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![(3aR,4R,5R,6aS)-2-Oxo-4-((E)-3-oxooct-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate - ≥95% CAS No(31753-00-1) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/1/A1023848.jpg)