Isopetasin
TL;DR: Isopetasin (CAS 469-26-1) is a chemical compound with molecular formula C20H28O3 and molecular weight 316.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Also Known As: Isopetasin, S-isopetasin, (+)-ISOPETASIN, ISOPETASYL CIS-2-METHYL-2-BUTENOATE, [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.20 g/mol |
| LogP | 4.5362 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 316.20386 |
| Heavy Atoms | 23 |
| Complexity | 616.79803 |
Chemical Identifiers
| CAS Number | 469-26-1 |
|---|---|
| SMILES | C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C |
Product Overview
Isopetasin (CAS 469-26-1), with molecular formula C20H28O3 and molecular weight 316.20 g/mol. IUPAC: [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.
Chemical Property Profile of Isopetasin
Property Insights of Isopetasin
The XLogP value of 4.5362 indicates that Isopetasin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.37 Ų, Isopetasin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopetasin has 0 hydrogen bond donor(s) and 3 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 Isopetasin?
The CAS number of Isopetasin is 469-26-1.
What is the molecular formula of Isopetasin?
The molecular formula of Isopetasin is C20H28O3.
What is the molecular weight of Isopetasin?
The molecular weight of Isopetasin is 316.20 g/mol.
Where can I buy Isopetasin?
You can request a quote for Isopetasin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopetasin?
Yes, KEHONG BIO provides custom synthesis services for Isopetasin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.