9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
TL;DR: 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (CAS 16807-57-1) is a chemical compound with molecular formula C21H18O3 and molecular weight 318.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(2-phenylethynyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
Also Known As: ChemDiv1_010045, 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione, 9-(2-phenylethynyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione, A2746/0116685, 9-(2-phenylethynyl)-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
| Molecular Formula | C21H18O3 |
|---|---|
| Molecular Weight | 318.13 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 318.12558 |
| Heavy Atoms | 24 |
| Complexity | 662.0 |
Chemical Identifiers
| CAS Number | 16807-57-1 |
|---|---|
| SMILES | C1CC2=C(C(C3=C(O2)CCCC3=O)C#CC4=CC=CC=C4)C(=O)C1 |
| InChIKey | SFULQBFKIRZAFC-UHFFFAOYSA-N |
Product Overview
9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (CAS 16807-57-1), with molecular formula C21H18O3 and molecular weight 318.13 g/mol. IUPAC: 9-(2-phenylethynyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
Chemical Property Profile of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
Property Insights of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione. With a topological polar surface area (TPSA) of 43.4 Ų, 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione 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 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione?
The CAS number of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione is 16807-57-1.
What is the molecular formula of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione?
The molecular formula of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione is C21H18O3.
What is the molecular weight of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione?
The molecular weight of 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione is 318.13 g/mol.
Where can I buy 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione?
You can request a quote for 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 9-(Phenylethynyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.