2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate
TL;DR: 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate (CAS 87733-49-1) is a chemical compound with molecular formula C39H41N3O11S and molecular weight 759.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3,4-dibenzoyloxy-5-[6-(1-ethoxy-1-oxooctan-2-yl)sulfanyl-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
Also Known As: 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate, [3,4-dibenzoyloxy-5-[6-(1-ethoxy-1-oxooctan-2-yl)sulfanyl-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate, 6-[(1-Ethoxy-1-oxooctan-2-yl)sulfanyl]-2-(2,3,5-tri-O-benzoylpentofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione, ETHYL 2-[[2-[3,4-DIBENZOYLOXY-5-(BENZOYLOXYMETHYL)OXOLAN-2-YL]-3,5-DIOXO-1,2,4-TRIAZIN-6-YL]SULFANYL]OCTANOATE
| Molecular Formula | C39H41N3O11S |
|---|---|
| Molecular Weight | 759.25 g/mol |
| LogP | 8.0 |
| Topological Polar Surface Area | 202.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 21 |
| Exact Mass | 759.24615 |
| Heavy Atoms | 54 |
| Complexity | 1340.0 |
Chemical Identifiers
| CAS Number | 87733-49-1 |
|---|---|
| SMILES | CCCCCCC(C(=O)OCC)SC1=NN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5 |
| InChIKey | AALFZGMQYFTLDZ-UHFFFAOYSA-N |
Product Overview
2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate (CAS 87733-49-1), with molecular formula C39H41N3O11S and molecular weight 759.25 g/mol. IUPAC: [3,4-dibenzoyloxy-5-[6-(1-ethoxy-1-oxooctan-2-yl)sulfanyl-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate.
Chemical Property Profile of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate
Property Insights of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate
The XLogP value of 8.0 indicates that 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 202.0 Ų indicates high polarity, suggesting 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate has 1 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 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate?
The CAS number of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate is 87733-49-1.
What is the molecular formula of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate?
The molecular formula of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate is C39H41N3O11S.
What is the molecular weight of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate?
The molecular weight of 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate is 759.25 g/mol.
Where can I buy 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate?
You can request a quote for 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-((Benzoyloxy)methyl)-5-(6-((1-ethoxy-1-oxooctan-2-yl)thio)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)tetrahydrofuran-3,4-diyl dibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.