1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid
TL;DR: 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid (CAS 6622-41-9) is a chemical compound with molecular formula C22H30O10 and molecular weight 454.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Mono-2-ethylhexyl phthalate glucuronide, J1.360.798B, (2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid, (2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 1-o-(2-{[(2-ethylhexyl)oxy]carbonyl}benzoyl)-
| Molecular Formula | C22H30O10 |
|---|---|
| Molecular Weight | 454.18 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 454.1839 |
| Heavy Atoms | 32 |
| Complexity | 638.0 |
Chemical Identifiers
| CAS Number | 6622-41-9 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| InChIKey | UDJLVIABEVCMKC-OUTMRZRFSA-N |
Product Overview
1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid (CAS 6622-41-9), with molecular formula C22H30O10 and molecular weight 454.18 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid
Property Insights of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid. The TPSA of 160.0 Ų indicates high polarity, suggesting 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid has 4 hydrogen bond donor(s) and 10 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 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid?
The CAS number of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid is 6622-41-9.
What is the molecular formula of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid?
The molecular formula of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid is C22H30O10.
What is the molecular weight of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid?
The molecular weight of 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid is 454.18 g/mol.
Where can I buy 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid?
You can request a quote for 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid?
Yes, KEHONG BIO provides custom synthesis services for 1-O-(2-(((2-Ethylhexyl)oxy)carbonyl)benzoyl)hexopyranuronic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.