3-(3,4-Dimethyl-2-pentenoyl)bruceolide
TL;DR: 3-(3,4-Dimethyl-2-pentenoyl)bruceolide (CAS 76215-41-3) is a chemical compound with molecular formula C28H36O11 and molecular weight 548.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: 3-(3,4-Dimethyl-2-pentenoyl)bruceolide, Picras-3-en-21-oic acid, 3-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-11,12,15-trihydroxy-2,16-dioxo-, methyl ester, (3(E),11beta,12alpha,15beta)-
| Molecular Formula | C28H36O11 |
|---|---|
| Molecular Weight | 548.23 g/mol |
| LogP | 0.5874 |
| Topological Polar Surface Area | 165.89 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 548.22577 |
| Heavy Atoms | 39 |
| Complexity | 1201.8064 |
Chemical Identifiers
| CAS Number | 76215-41-3 |
|---|---|
| SMILES | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)OC(=O)/C=C(\C)/C(C)C |
Product Overview
3-(3,4-Dimethyl-2-pentenoyl)bruceolide (CAS 76215-41-3), with molecular formula C28H36O11 and molecular weight 548.23 g/mol. IUPAC: methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(E)-3,4-dimethylpent-2-enoyl]oxy-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide
Property Insights of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide
The XLogP value of 0.5874 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3,4-Dimethyl-2-pentenoyl)bruceolide. The TPSA of 165.89 Ų indicates high polarity, suggesting 3-(3,4-Dimethyl-2-pentenoyl)bruceolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(3,4-Dimethyl-2-pentenoyl)bruceolide 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 3-(3,4-Dimethyl-2-pentenoyl)bruceolide?
The CAS number of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide is 76215-41-3.
What is the molecular formula of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide?
The molecular formula of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide is C28H36O11.
What is the molecular weight of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide?
The molecular weight of 3-(3,4-Dimethyl-2-pentenoyl)bruceolide is 548.23 g/mol.
Where can I buy 3-(3,4-Dimethyl-2-pentenoyl)bruceolide?
You can request a quote for 3-(3,4-Dimethyl-2-pentenoyl)bruceolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3,4-Dimethyl-2-pentenoyl)bruceolide?
Yes, KEHONG BIO provides custom synthesis services for 3-(3,4-Dimethyl-2-pentenoyl)bruceolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.