Smitilbin
TL;DR: Smitilbin (CAS 222846-33-5) is a chemical compound with molecular formula C21H22O11 and molecular weight 450.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Also Known As: Smitilbin, (3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one, (3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one, RefChem:183421
| Molecular Formula | C21H22O11 |
|---|---|
| Molecular Weight | 450.12 g/mol |
| LogP | 0.0381 |
| Topological Polar Surface Area | 186.37 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 3 |
| Exact Mass | 450.1162 |
| Heavy Atoms | 32 |
| Complexity | 1018.39624 |
Chemical Identifiers
| CAS Number | 222846-33-5 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=CC(=C4)O)O)O)O)O |
Product Overview
Smitilbin (CAS 222846-33-5), with molecular formula C21H22O11 and molecular weight 450.12 g/mol. IUPAC: (3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one.
Chemical Property Profile of Smitilbin
Property Insights of Smitilbin
The XLogP value of 0.0381 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Smitilbin. The TPSA of 186.37 Ų indicates high polarity, suggesting Smitilbin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Smitilbin has 7 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Smitilbin?
The CAS number of Smitilbin is 222846-33-5.
What is the molecular formula of Smitilbin?
The molecular formula of Smitilbin is C21H22O11.
What is the molecular weight of Smitilbin?
The molecular weight of Smitilbin is 450.12 g/mol.
Where can I buy Smitilbin?
You can request a quote for Smitilbin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Smitilbin?
Yes, KEHONG BIO provides custom synthesis services for Smitilbin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.