Atractylenolide Iii
TL;DR: Atractylenolide Iii (CAS 73030-71-4) is a chemical compound with molecular formula C15H20O3 and molecular weight 248.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Also Known As: Atractylenolide III, Codonolactone, AtractylenolideIII, Atractylenolide, 8-Hydroxyasterolide
| Molecular Formula | C15H20O3 |
|---|---|
| Molecular Weight | 248.14 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 248.14125 |
| Heavy Atoms | 18 |
| Complexity | 476.0 |
| Solubility | In methanol, 1 mg/mL, clear, colorless |
Chemical Identifiers
| CAS Number | 73030-71-4 |
|---|---|
| SMILES | CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C |
| InChIKey | FBMORZZOJSDNRQ-GLQYFDAESA-N |
Product Overview
Atractylenolide Iii (CAS 73030-71-4), with molecular formula C15H20O3 and molecular weight 248.14 g/mol. IUPAC: (4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.
Chemical Property Profile of Atractylenolide Iii
Property Insights of Atractylenolide Iii
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Atractylenolide Iii. With a topological polar surface area (TPSA) of 46.5 Ų, Atractylenolide Iii exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Atractylenolide Iii has 1 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 Atractylenolide Iii?
The CAS number of Atractylenolide Iii is 73030-71-4.
What is the molecular formula of Atractylenolide Iii?
The molecular formula of Atractylenolide Iii is C15H20O3.
What is the molecular weight of Atractylenolide Iii?
The molecular weight of Atractylenolide Iii is 248.14 g/mol.
Where can I buy Atractylenolide Iii?
You can request a quote for Atractylenolide Iii directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Atractylenolide Iii?
Yes, KEHONG BIO provides custom synthesis services for Atractylenolide Iii and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.