Simplexoside
TL;DR: Simplexoside (CAS 74061-78-2) is a chemical compound with molecular formula C26H30O11 and molecular weight 518.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Simplexoside, piperitol-4-O-glucoside, J2.781.946J, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
| Molecular Formula | C26H30O11 |
|---|---|
| Molecular Weight | 518.18 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 146.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 518.17883 |
| Heavy Atoms | 37 |
| Complexity | 771.0 |
Chemical Identifiers
| CAS Number | 74061-78-2 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChIKey | USVLFVSHBLNSOC-WMYFGKAISA-N |
Product Overview
Simplexoside (CAS 74061-78-2), with molecular formula C26H30O11 and molecular weight 518.18 g/mol. IUPAC: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Simplexoside
Property Insights of Simplexoside
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simplexoside. The TPSA of 146.0 Ų indicates high polarity, suggesting Simplexoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Simplexoside has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simplexoside?
The CAS number of Simplexoside is 74061-78-2.
What is the molecular formula of Simplexoside?
The molecular formula of Simplexoside is C26H30O11.
What is the molecular weight of Simplexoside?
The molecular weight of Simplexoside is 518.18 g/mol.
Where can I buy Simplexoside?
You can request a quote for Simplexoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simplexoside?
Yes, KEHONG BIO provides custom synthesis services for Simplexoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.