3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate
TL;DR: 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate (CAS 21224-50-0) is a chemical compound with molecular formula C12H20O3S and molecular weight 244.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,3,6,6-tetramethyl-5-oxothiepan-4-yl) acetate
Also Known As: 3,3,6,6-tetramethyl-5-oxothiepan-4-yl acetate, (3,3,6,6-tetramethyl-5-oxothiepan-4-yl) acetate, 4-Thiepanone,5-(acetyloxy)-3,3,6,6-tetramethyl-, 3,3,6,6-Tetramethyl-5-acetoxy-1-thiacycloheptan-4-on
| Molecular Formula | C12H20O3S |
|---|---|
| Molecular Weight | 244.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 244.11331 |
| Heavy Atoms | 16 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 21224-50-0 |
|---|---|
| SMILES | CC(=O)OC1C(=O)C(CSCC1(C)C)(C)C |
| InChIKey | LALYTNZUTAAUME-UHFFFAOYSA-N |
Product Overview
3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate (CAS 21224-50-0), with molecular formula C12H20O3S and molecular weight 244.11 g/mol. IUPAC: (3,3,6,6-tetramethyl-5-oxothiepan-4-yl) acetate.
Chemical Property Profile of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate
Property Insights of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate. Following Lipinski's Rule of Five, 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate has 0 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 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate?
The CAS number of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate is 21224-50-0.
What is the molecular formula of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate?
The molecular formula of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate is C12H20O3S.
What is the molecular weight of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate?
The molecular weight of 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate is 244.11 g/mol.
Where can I buy 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate?
You can request a quote for 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 3,3,6,6-Tetramethyl-5-oxothiepan-4-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.