(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C20H20ClF2NO3S — CID 169140354

IUPAC(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC=C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2NO3S/c1-2-13-8-20(19-14(7-17(21)28-19)16(25)10-27-20)3-4-24(13)9-11-5-12(22)6-15(23)18(11)26/h2,5-7,13,16,25-26H,1,3-4,8-10H2/t13-,16-,20+/m0/s1
InChIKeyITMXWOAPCZLVEC-ZSOFBXJNSA-N
MW427.90 g/mol
LogP4.49
Rot. Bonds3

About (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169140354) has the molecular formula C20H20ClF2NO3S and a molecular weight of 427.90 g/mol. Its IUPAC name is (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169140354
Molecular FormulaC20H20ClF2NO3S
Molecular Weight427.90 g/mol
Exact Mass427.08
IUPAC Name(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC=C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2NO3S/c1-2-13-8-20(19-14(7-17(21)28-19)16(25)10-27-20)3-4-24(13)9-11-5-12(22)6-15(23)18(11)26/h2,5-7,13,16,25-26H,1,3-4,8-10H2/t13-,16-,20+/m0/s1
InChIKeyITMXWOAPCZLVEC-ZSOFBXJNSA-N
XLogP4.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169140354) is (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C=C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is ITMXWOAPCZLVEC-ZSOFBXJNSA-N. The full InChI is InChI=1S/C20H20ClF2NO3S/c1-2-13-8-20(19-14(7-17(21)28-19)16(25)10-27-20)3-4-24(13)9-11-5-12(22)6-15(23)18(11)26/h2,5-7,13,16,25-26H,1,3-4,8-10H2/t13-,16-,20+/m0/s1.
What are the key properties of (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 427.90 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169140354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).