TL;DR: 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid (CAS 1212388-78-7) is a chemical compound with molecular formula C24H25N3O5S2 and molecular weight 499.12357 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)hexanoic acid
Also Known As: 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid, 6-((4aR,5R,5aR,8aR,9S)-2,6,8-trioxo-10-(pyridin-3-yl)-2,3,4a,5,5a,6,8a,9,9a,10-decahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(8H)-yl)hexanoic acid, 6-(6,13,15-trioxo-3-(3-pyridyl)-5,9-dithia-7,14-diazapentacyclo[9.5.1.0<2,10>. 0<4,8>.0<12,16>]heptadec-4(8)-en-14-yl)hexanoic acid, 6-[2,6,8-TRIOXO-10-(3-PYRIDINYL)-3,4A,5,5A,6,8,8A,9,9A,10-DECAHYDRO-5,9-METHANO[1,3]THIAZOLO[5',4':5,6]THIOPYRANO[2,3-F]ISOINDOL-7(2H)-YL]HEXANOIC ACID, 6-[2,6,8-trioxo-10-(pyridin-3-yl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]hexanoic acid
| Molecular Formula | C24H25N3O5S2 |
| Molecular Weight | 499.12357 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 167.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 499.12357 Da |
| Heavy Atoms | 34 |
| Complexity | 970.0 |
| SMILES | C1C2C3C(C1C4C2C(=O)N(C4=O)CCCCCC(=O)O)SC5=C(C3C6=CN=CC=C6)SC(=O)N5 |
| InChIKey | VODJFQRTEAQHSN-UHFFFAOYSA-N |
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid. The TPSA of 167.0 Ų indicates high polarity, suggesting 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid is 1212388-78-7.
The molecular formula of 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid is C24H25N3O5S2.
The molecular weight of 6-(2,6,8-trioxo-10-pyridin-3-yl-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)hexanoic acid is 499.12357 g/mol.
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