1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C20H27NO5S — CID 164696774

About 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164696774) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
• PubChem CID: 164696774
• Molecular Formula: C20H27NO5S
• Molecular Weight: 393.51 g/mol
• Exact Mass: 393.16
• IUPAC Name: 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(s1)C1(CCN(C(=O)[C@H](O)C3CCCCC3)CC1)OCC2
• InChI: InChI=1S/C20H27NO5S/c22-16(13-4-2-1-3-5-13)18(23)21-9-7-20(8-10-21)17-14(6-11-26-20)12-15(27-17)19(24)25/h12-13,16,22H,1-11H2,(H,24,25)/t16-/m1/s1
• InChIKey: GKEUNQLEWQXZFE-MRXNPFEDSA-N
• XLogP: 2.78
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The IUPAC name of 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164696774) is 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

What is the SMILES notation for 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The canonical SMILES for 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(C(=O)[C@H](O)C3CCCCC3)CC1)OCC2.

What is the InChIKey of 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

The InChIKey is GKEUNQLEWQXZFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27NO5S/c22-16(13-4-2-1-3-5-13)18(23)21-9-7-20(8-10-21)17-14(6-11-26-20)12-15(27-17)19(24)25/h12-13,16,22H,1-11H2,(H,24,25)/t16-/m1/s1.

What are the key properties of 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?

1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164696774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).