Simmondsin
TL;DR: Simmondsin (CAS 51771-52-9) is a chemical compound with molecular formula C16H25NO9 and molecular weight 375.15292 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Also Known As: Simmondsin, (E)-2-((2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)cyclohexylidene)acetonitrile, 2-[(2S,3R,4S,6R)-2-Hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile, 2-[(2S,3R,4S,6R)-2-HYDROXY-3,4-DIMETHOXY-6-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CYCLOHEXYLIDENE]ACETONITRILE
Technical Specifications
| Molecular Formula | C16H25NO9 |
| Molecular Weight | 375.15292 g/mol |
| XLogP | -3.3 |
| Topological Polar Surface Area (TPSA) | 162.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 375.15292 Da |
| Heavy Atoms | 26 |
| Complexity | 547.0 |
| SMILES | CO[C@H]1C[C@H](C(=CC#N)[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChIKey | KURSRHBVYUACKS-YVBXGBKRSA-N |
Chemical Property Profile of Simmondsin
Property Insights of Simmondsin
The XLogP value of -3.3 indicates that Simmondsin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 162.0 Ų indicates high polarity, suggesting Simmondsin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Simmondsin has 5 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Simmondsin?
The CAS number of Simmondsin is 51771-52-9.
What is the molecular formula of Simmondsin?
The molecular formula of Simmondsin is C16H25NO9.
What is the molecular weight of Simmondsin?
The molecular weight of Simmondsin is 375.15292 g/mol.
Where can I buy Simmondsin?
You can request a quote for Simmondsin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Simmondsin?
Yes, CoreyChem provides custom synthesis services for Simmondsin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.