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

C20H23NO5S — CID 126495360

IUPAC2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C20H23NO5S/c1-11-2-4-12(5-3-11)25-9-14-13-6-7-17(26-18(13)8-16(14)22)19-21-15(10-27-19)20(23)24/h2-5,10,13-14,16-18,22H,6-9H2,1H3,(H,23,24)/t13-,14-,16-,17-,18+/m1/s1
InChIKeyLIAMCNSNBOKLAN-TWPTVVAISA-N
MW389.47 g/mol
LogP3.45
Rot. Bonds5

About 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)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-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 126495360) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)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-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID126495360
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C20H23NO5S/c1-11-2-4-12(5-3-11)25-9-14-13-6-7-17(26-18(13)8-16(14)22)19-21-15(10-27-19)20(23)24/h2-5,10,13-14,16-18,22H,6-9H2,1H3,(H,23,24)/t13-,14-,16-,17-,18+/m1/s1
InChIKeyLIAMCNSNBOKLAN-TWPTVVAISA-N
XLogP3.45
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)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-methylphenoxy)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-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (CID 126495360) is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)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-methylphenoxy)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-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1.
What is the InChIKey of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LIAMCNSNBOKLAN-TWPTVVAISA-N. The full InChI is InChI=1S/C20H23NO5S/c1-11-2-4-12(5-3-11)25-9-14-13-6-7-17(26-18(13)8-16(14)22)19-21-15(10-27-19)20(23)24/h2-5,10,13-14,16-18,22H,6-9H2,1H3,(H,23,24)/t13-,14-,16-,17-,18+/m1/s1.
What are the key properties of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)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-methylphenoxy)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 389.47 g/mol, XLogP of 3.45, 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-methylphenoxy)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 126495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).