Simmondsin 2'-ferulate
TL;DR: Simmondsin 2'-ferulate (CAS 67411-22-7) is a chemical compound with molecular formula C26H33NO12 and molecular weight 551.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Also Known As: Simmondsin 2'-ferulate, simmondsin-2'-ferulate, Simmondsin 2'-ferulic acid, Simmondsin 2 -cis-ferulate, SIMMONDSIN-2'-FERULATE(P)
| Molecular Formula | C26H33NO12 |
|---|---|
| Molecular Weight | 551.20 g/mol |
| LogP | -0.60542 |
| Topological Polar Surface Area | 197.39 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 551.20026 |
| Heavy Atoms | 39 |
| Complexity | 1085.1866 |
Chemical Identifiers
| CAS Number | 67411-22-7 |
|---|---|
| SMILES | CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C\C3=CC(=C(C=C3)O)OC |
Product Overview
Simmondsin 2'-ferulate (CAS 67411-22-7), with molecular formula C26H33NO12 and molecular weight 551.20 g/mol. IUPAC: [(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
Chemical Property Profile of Simmondsin 2'-ferulate
Property Insights of Simmondsin 2'-ferulate
The XLogP value of -0.60542 indicates that Simmondsin 2'-ferulate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 197.39 Ų indicates high polarity, suggesting Simmondsin 2'-ferulate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Simmondsin 2'-ferulate has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simmondsin 2'-ferulate?
The CAS number of Simmondsin 2'-ferulate is 67411-22-7.
What is the molecular formula of Simmondsin 2'-ferulate?
The molecular formula of Simmondsin 2'-ferulate is C26H33NO12.
What is the molecular weight of Simmondsin 2'-ferulate?
The molecular weight of Simmondsin 2'-ferulate is 551.20 g/mol.
Where can I buy Simmondsin 2'-ferulate?
You can request a quote for Simmondsin 2'-ferulate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simmondsin 2'-ferulate?
Yes, KEHONG BIO provides custom synthesis services for Simmondsin 2'-ferulate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.