3,4-Di-o-galloylshikimicacid
TL;DR: 3,4-Di-o-galloylshikimicacid (CAS 95753-51-8) is a chemical compound with molecular formula C21H18O13 and molecular weight 478.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
Also Known As: 3,4-Di-o-galloylshikimicacid, 3,4-Di-O-galloylshikimic acid, 3,4-Di-O-galloylshikimic acid, >=85% (LC/MS-ELSD), (3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid, (3R,4R,5R)-3-Hydroxy-4,5-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohex-1-ene-1-carboxylic acid
| Molecular Formula | C21H18O13 |
|---|---|
| Molecular Weight | 478.07 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 232.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 478.07474 |
| Heavy Atoms | 34 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 95753-51-8 |
|---|---|
| SMILES | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O |
| InChIKey | UFDJVOQZZQZYJG-IIDMSEBBSA-N |
Product Overview
3,4-Di-o-galloylshikimicacid (CAS 95753-51-8), with molecular formula C21H18O13 and molecular weight 478.07 g/mol. IUPAC: (3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid.
Chemical Property Profile of 3,4-Di-o-galloylshikimicacid
Property Insights of 3,4-Di-o-galloylshikimicacid
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Di-o-galloylshikimicacid. The TPSA of 232.0 Ų indicates high polarity, suggesting 3,4-Di-o-galloylshikimicacid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,4-Di-o-galloylshikimicacid has 8 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 3,4-Di-o-galloylshikimicacid?
The CAS number of 3,4-Di-o-galloylshikimicacid is 95753-51-8.
What is the molecular formula of 3,4-Di-o-galloylshikimicacid?
The molecular formula of 3,4-Di-o-galloylshikimicacid is C21H18O13.
What is the molecular weight of 3,4-Di-o-galloylshikimicacid?
The molecular weight of 3,4-Di-o-galloylshikimicacid is 478.07 g/mol.
Where can I buy 3,4-Di-o-galloylshikimicacid?
You can request a quote for 3,4-Di-o-galloylshikimicacid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Di-o-galloylshikimicacid?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Di-o-galloylshikimicacid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.