Ascochitine
TL;DR: Ascochitine (CAS 3615-05-2) is a chemical compound with molecular formula C15H16O5 and molecular weight 276.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
Also Known As: Ascochitine, Ascochitin, Ascochytin, Aschchitine from B624868 K051, NCI60_000318
| Molecular Formula | C15H16O5 |
|---|---|
| Molecular Weight | 276.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 83.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 276.09976 |
| Heavy Atoms | 20 |
| Complexity | 616.0 |
Chemical Identifiers
| CAS Number | 3615-05-2 |
|---|---|
| SMILES | CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C |
| InChIKey | DZBCEUTUWOWUDY-ZETCQYMHSA-N |
Product Overview
Ascochitine (CAS 3615-05-2), with molecular formula C15H16O5 and molecular weight 276.10 g/mol. IUPAC: 3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid.
Chemical Property Profile of Ascochitine
Property Insights of Ascochitine
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ascochitine. The TPSA of 83.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ascochitine. Following Lipinski's Rule of Five, Ascochitine has 2 hydrogen bond donor(s) and 5 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 Ascochitine?
The CAS number of Ascochitine is 3615-05-2.
What is the molecular formula of Ascochitine?
The molecular formula of Ascochitine is C15H16O5.
What is the molecular weight of Ascochitine?
The molecular weight of Ascochitine is 276.10 g/mol.
Where can I buy Ascochitine?
You can request a quote for Ascochitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ascochitine?
Yes, KEHONG BIO provides custom synthesis services for Ascochitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.