2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

C20H20F3NO5S — CID 127050452

IUPAC2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIInChI=1S/C20H20F3NO5S/c21-20(22,23)10-1-3-11(4-2-10)28-8-13-12-5-6-16(29-17(12)7-15(13)25)18-24-14(9-30-18)19(26)27/h1-4,9,12-13,15-17,25H,5-8H2,(H,26,27)/t12-,13-,15-,16-,17+/m1/s1
InChIKeyNXPYCPHZYFQSFQ-HSMRXVHUSA-N
MW443.44 g/mol
LogP4.16
Rot. Bonds5

About 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 127050452) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID127050452
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIInChI=1S/C20H20F3NO5S/c21-20(22,23)10-1-3-11(4-2-10)28-8-13-12-5-6-16(29-17(12)7-15(13)25)18-24-14(9-30-18)19(26)27/h1-4,9,12-13,15-17,25H,5-8H2,(H,26,27)/t12-,13-,15-,16-,17+/m1/s1
InChIKeyNXPYCPHZYFQSFQ-HSMRXVHUSA-N
XLogP4.16
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (CID 127050452) is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1.
What is the InChIKey of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NXPYCPHZYFQSFQ-HSMRXVHUSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c21-20(22,23)10-1-3-11(4-2-10)28-8-13-12-5-6-16(29-17(12)7-15(13)25)18-24-14(9-30-18)19(26)27/h1-4,9,12-13,15-17,25H,5-8H2,(H,26,27)/t12-,13-,15-,16-,17+/m1/s1.
What are the key properties of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[[4-(trifluoromethyl)phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 127050452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).