Isoxepac glucuronide
TL;DR: Isoxepac glucuronide (CAS 861-67-6) is a chemical compound with molecular formula C22H20O10 and molecular weight 444.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetyl]oxyoxane-2-carboxylic acid
Also Known As: Isoxepac glucuronide, 6,11-Dihydro-11-oxo-dibenz(b,e)oxepin-2-acetic acid glucuronide, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetyl]oxyoxane-2-carboxylic acid, 1-o-[(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetyl]-, A-d-glucopyranuronic acid
| Molecular Formula | C22H20O10 |
|---|---|
| Molecular Weight | 444.11 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 444.10565 |
| Heavy Atoms | 32 |
| Complexity | 726.0 |
Chemical Identifiers
| CAS Number | 861-67-6 |
|---|---|
| SMILES | C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| InChIKey | NCYWNHLOMITKET-SXFAUFNYSA-N |
Product Overview
Isoxepac glucuronide (CAS 861-67-6), with molecular formula C22H20O10 and molecular weight 444.11 g/mol. IUPAC: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetyl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of Isoxepac glucuronide
Property Insights of Isoxepac glucuronide
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoxepac glucuronide. The TPSA of 160.0 Ų indicates high polarity, suggesting Isoxepac glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isoxepac glucuronide 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 Isoxepac glucuronide?
The CAS number of Isoxepac glucuronide is 861-67-6.
What is the molecular formula of Isoxepac glucuronide?
The molecular formula of Isoxepac glucuronide is C22H20O10.
What is the molecular weight of Isoxepac glucuronide?
The molecular weight of Isoxepac glucuronide is 444.11 g/mol.
Where can I buy Isoxepac glucuronide?
You can request a quote for Isoxepac glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoxepac glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Isoxepac glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.