Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside
TL;DR: Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside (CAS 91966-38-0) is a chemical compound with molecular formula C15H17NO5S and molecular weight 323.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) thiocyanate
Also Known As: methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside, (7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) thiocyanate
| Molecular Formula | C15H17NO5S |
|---|---|
| Molecular Weight | 323.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 323.08273 |
| Heavy Atoms | 22 |
| Complexity | 421.0 |
Chemical Identifiers
| CAS Number | 91966-38-0 |
|---|---|
| SMILES | COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)SC#N)O |
| InChIKey | BXJWEWQOVWVREW-UHFFFAOYSA-N |
Product Overview
Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside (CAS 91966-38-0), with molecular formula C15H17NO5S and molecular weight 323.08 g/mol. IUPAC: (7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) thiocyanate.
Chemical Property Profile of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside
Property Insights of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside. Following Lipinski's Rule of Five, Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside has 1 hydrogen bond donor(s) and 7 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 Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside?
The CAS number of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside is 91966-38-0.
What is the molecular formula of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside?
The molecular formula of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside is C15H17NO5S.
What is the molecular weight of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside?
The molecular weight of Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside is 323.08 g/mol.
Where can I buy Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside?
You can request a quote for Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4,6-o-benzylidene-3-s-cyano-3-thiohexopyranoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.