for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
Mycophenolic acid-d3 is a labeled form of Mycophenolic acid , which is an antibiotic produced by|Penicillium brevi-compactum|,|P. Stoloniferum|and related|spp|. Mycophenolic acid-d3 is also a selective inhibitor of lymphocyte proliferation by blocking inosine monophosphate dehydrogenase.
| Canonical Smiles | CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O |
|---|---|
| IUPAC Name | (E)-6-[4-hydroxy-7-methyl-3-oxo-6-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid |
| InChIKey | HPNSFSBZBAHARI-HZIIEIAOSA-N |
| INCHI | 1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/i3D3 |
| Isomeric SMILES | [2H]C([2H])([2H])OC1=C(C(=C2C(=C1C)COC2=O)O)C/C=C(\C)/CCC(=O)O |
| Molecular Weight | 323.36 |
| Reaxy-Rn | 8644904 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8644904&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | Anisoles Medium-chain fatty acids Phenols Alkyl aryl ethers Methyl-branched fatty acids Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Vinylogous acids Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Anisole - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Branched fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Phenol - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Vinylogous acid - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| External Descriptors | Not available |
| Solubility | Soluble in Ethanol and Methanol |
|---|---|
| Boil Point(°C) | ~611.6° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 132-134° C |
| Molecular Weight | 323.350 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 323.145 Da |
| Monoisotopic Mass | 323.145 Da |
| Topological Polar Surface Area | 93.100 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 485.000 |
| Isotope Atom Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
