Trimethyl-3,4-dihydrochebulate
TL;DR: Trimethyl-3,4-dihydrochebulate (CAS 154702-77-9) is a chemical compound with molecular formula C17H16O11 and molecular weight 396.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
Also Known As: Dehydrochebulic acid trimethyl ester, Trimethyl-3,4-dihydrochebulate, dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate, Dimethyl (2Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]but-2-enedioate, RefChem:933446
| Molecular Formula | C17H16O11 |
|---|---|
| Molecular Weight | 396.07 g/mol |
| LogP | -0.1286 |
| Topological Polar Surface Area | 165.89 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 396.06927 |
| Heavy Atoms | 28 |
| Complexity | 883.5801 |
Chemical Identifiers
| CAS Number | 154702-77-9 |
|---|---|
| SMILES | COC(=O)/C=C(/[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)\C(=O)OC |
Product Overview
Trimethyl-3,4-dihydrochebulate (CAS 154702-77-9), with molecular formula C17H16O11 and molecular weight 396.07 g/mol. IUPAC: dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate.
Chemical Property Profile of Trimethyl-3,4-dihydrochebulate
Property Insights of Trimethyl-3,4-dihydrochebulate
The XLogP value of -0.1286 indicates that Trimethyl-3,4-dihydrochebulate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 165.89 Ų indicates high polarity, suggesting Trimethyl-3,4-dihydrochebulate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trimethyl-3,4-dihydrochebulate has 3 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 Trimethyl-3,4-dihydrochebulate?
The CAS number of Trimethyl-3,4-dihydrochebulate is 154702-77-9.
What is the molecular formula of Trimethyl-3,4-dihydrochebulate?
The molecular formula of Trimethyl-3,4-dihydrochebulate is C17H16O11.
What is the molecular weight of Trimethyl-3,4-dihydrochebulate?
The molecular weight of Trimethyl-3,4-dihydrochebulate is 396.07 g/mol.
Where can I buy Trimethyl-3,4-dihydrochebulate?
You can request a quote for Trimethyl-3,4-dihydrochebulate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethyl-3,4-dihydrochebulate?
Yes, KEHONG BIO provides custom synthesis services for Trimethyl-3,4-dihydrochebulate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.