1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C15H17ClF3NO3S — CID 164726145

IUPAC1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C15H17ClF3NO3S/c1-7-4-14(5-8(2)20(7)13(22)15(17,18)19)12-9(3-11(16)24-12)10(21)6-23-14/h3,7-8,10,21H,4-6H2,1-2H3/t7-,8+,10?,14?
InChIKeyJSCRRHJUJZNEHC-UOJIIVLOSA-N
MW383.82 g/mol
LogP3.62
Rot. Bonds

About 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164726145) has the molecular formula C15H17ClF3NO3S and a molecular weight of 383.82 g/mol. Its IUPAC name is 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164726145
Molecular FormulaC15H17ClF3NO3S
Molecular Weight383.82 g/mol
Exact Mass383.06
IUPAC Name1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C15H17ClF3NO3S/c1-7-4-14(5-8(2)20(7)13(22)15(17,18)19)12-9(3-11(16)24-12)10(21)6-23-14/h3,7-8,10,21H,4-6H2,1-2H3/t7-,8+,10?,14?
InChIKeyJSCRRHJUJZNEHC-UOJIIVLOSA-N
XLogP3.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164726145) is 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCC(O)c1cc(Cl)sc12.
What is the InChIKey of 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is JSCRRHJUJZNEHC-UOJIIVLOSA-N. The full InChI is InChI=1S/C15H17ClF3NO3S/c1-7-4-14(5-8(2)20(7)13(22)15(17,18)19)12-9(3-11(16)24-12)10(21)6-23-14/h3,7-8,10,21H,4-6H2,1-2H3/t7-,8+,10?,14?.
What are the key properties of 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 383.82 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'R,6'S)-2-chloro-4-hydroxy-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164726145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).