Dide-O-methylsimmondsin
TL;DR: Dide-O-methylsimmondsin (CAS 135074-86-1) is a chemical compound with molecular formula C14H21NO9 and molecular weight 347.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Also Known As: Dide-O-methylsimmondsin
| Molecular Formula | C14H21NO9 |
|---|---|
| Molecular Weight | 347.12 g/mol |
| LogP | -4.3 |
| Topological Polar Surface Area | 184.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 3 |
| Exact Mass | 347.12164 |
| Heavy Atoms | 24 |
| Complexity | 518.0 |
Chemical Identifiers
| CAS Number | 135074-86-1 |
|---|---|
| SMILES | C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| InChIKey | MRQYIJOEUFLPMV-UHFFFAOYSA-N |
Product Overview
Dide-O-methylsimmondsin (CAS 135074-86-1), with molecular formula C14H21NO9 and molecular weight 347.12 g/mol. IUPAC: 2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile.
Chemical Property Profile of Dide-O-methylsimmondsin
Property Insights of Dide-O-methylsimmondsin
The XLogP value of -4.3 indicates that Dide-O-methylsimmondsin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 184.0 Ų indicates high polarity, suggesting Dide-O-methylsimmondsin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dide-O-methylsimmondsin has 7 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dide-O-methylsimmondsin?
The CAS number of Dide-O-methylsimmondsin is 135074-86-1.
What is the molecular formula of Dide-O-methylsimmondsin?
The molecular formula of Dide-O-methylsimmondsin is C14H21NO9.
What is the molecular weight of Dide-O-methylsimmondsin?
The molecular weight of Dide-O-methylsimmondsin is 347.12 g/mol.
Where can I buy Dide-O-methylsimmondsin?
You can request a quote for Dide-O-methylsimmondsin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dide-O-methylsimmondsin?
Yes, KEHONG BIO provides custom synthesis services for Dide-O-methylsimmondsin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.