Shanorellin
TL;DR: Shanorellin (CAS 22631-97-6) is a chemical compound with molecular formula C9H10O4 and molecular weight 182.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione
Also Known As: Shanorellin, 2,6-Dimethyl-3-hydroxymethyl-5-hydroxy-1,4-benzoquinone, 2,6-dimethyl-3-hydroxymethyl-5-hydroxy-p-quinone, 4-hydroxy-6-(hydroxymethyl)-3,5-dimethylcyclohexa-3,5-diene-1,2-dione, 5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione
| Molecular Formula | C9H10O4 |
|---|---|
| Molecular Weight | 182.06 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 182.0579 |
| Heavy Atoms | 13 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 22631-97-6 |
|---|---|
| SMILES | CC1=C(C(=O)C(=O)C(=C1O)C)CO |
| InChIKey | NIZXGIRUXUPPCW-UHFFFAOYSA-N |
Product Overview
Shanorellin (CAS 22631-97-6), with molecular formula C9H10O4 and molecular weight 182.06 g/mol. IUPAC: 5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione.
Chemical Property Profile of Shanorellin
Property Insights of Shanorellin
The XLogP value of -0.3 indicates that Shanorellin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Shanorellin. Following Lipinski's Rule of Five, Shanorellin has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Shanorellin?
The CAS number of Shanorellin is 22631-97-6.
What is the molecular formula of Shanorellin?
The molecular formula of Shanorellin is C9H10O4.
What is the molecular weight of Shanorellin?
The molecular weight of Shanorellin is 182.06 g/mol.
Where can I buy Shanorellin?
You can request a quote for Shanorellin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Shanorellin?
Yes, KEHONG BIO provides custom synthesis services for Shanorellin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.