Neocnidilide
TL;DR: Neocnidilide (CAS 4567-33-3) is a chemical compound with molecular formula C12H18O2 and molecular weight 194.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Also Known As: Neocnidilide, Sedanolide, trans-Sedanolide, Neocindilide, Neocnidolide
| Molecular Formula | C12H18O2 |
|---|---|
| Molecular Weight | 194.13 g/mol |
| LogP | 2.8285 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 194.13068 |
| Heavy Atoms | 14 |
| Complexity | 255.04735 |
Chemical Identifiers
| CAS Number | 4567-33-3 |
|---|---|
| SMILES | CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1 |
Product Overview
Neocnidilide (CAS 4567-33-3), with molecular formula C12H18O2 and molecular weight 194.13 g/mol. IUPAC: (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
Chemical Property Profile of Neocnidilide
Property Insights of Neocnidilide
The XLogP value of 2.8285 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Neocnidilide. With a topological polar surface area (TPSA) of 26.3 Ų, Neocnidilide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Neocnidilide has 0 hydrogen bond donor(s) and 2 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 Neocnidilide?
The CAS number of Neocnidilide is 4567-33-3.
What is the molecular formula of Neocnidilide?
The molecular formula of Neocnidilide is C12H18O2.
What is the molecular weight of Neocnidilide?
The molecular weight of Neocnidilide is 194.13 g/mol.
Where can I buy Neocnidilide?
You can request a quote for Neocnidilide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neocnidilide?
Yes, KEHONG BIO provides custom synthesis services for Neocnidilide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.