4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol

C20H29F2NO3S — CID 170128798

IUPAC4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
SMILESC[C@H]1C[C@@]2(CCN1CC1(O)CCOCC1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C20H29F2NO3S/c1-14-12-20(3-6-23(14)13-19(24)4-8-25-9-5-19)18-15(2-7-26-20)10-16(27-18)11-17(21)22/h10,14,17,24H,2-9,11-13H2,1H3/t14-,20+/m0/s1
InChIKeyMBQGELNRMXUCBC-VBKZILBWSA-N
MW401.52 g/mol
LogP3.35
Rot. Bonds4

About 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol

4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol (PubChem CID 170128798) has the molecular formula C20H29F2NO3S and a molecular weight of 401.52 g/mol. Its IUPAC name is 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
PubChem CID170128798
Molecular FormulaC20H29F2NO3S
Molecular Weight401.52 g/mol
Exact Mass401.18
IUPAC Name4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
SMILESC[C@H]1C[C@@]2(CCN1CC1(O)CCOCC1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C20H29F2NO3S/c1-14-12-20(3-6-23(14)13-19(24)4-8-25-9-5-19)18-15(2-7-26-20)10-16(27-18)11-17(21)22/h10,14,17,24H,2-9,11-13H2,1H3/t14-,20+/m0/s1
InChIKeyMBQGELNRMXUCBC-VBKZILBWSA-N
XLogP3.35
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol with MolForge

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Related Compounds

5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one
CID 170128849
2-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclopentan-1-ol
CID 170128756
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 169140045
3-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-hydroxy-N-methylpropanamide
CID 169138579
2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol
CID 169139665
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169140283
(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol
CID 170141207

Frequently Asked Questions

What is the IUPAC name of 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol (CID 170128798) is 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol is C[C@H]1C[C@@]2(CCN1CC1(O)CCOCC1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol?
The InChIKey is MBQGELNRMXUCBC-VBKZILBWSA-N. The full InChI is InChI=1S/C20H29F2NO3S/c1-14-12-20(3-6-23(14)13-19(24)4-8-25-9-5-19)18-15(2-7-26-20)10-16(27-18)11-17(21)22/h10,14,17,24H,2-9,11-13H2,1H3/t14-,20+/m0/s1.
What are the key properties of 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol?
4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol has a molecular weight of 401.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol is sourced from PubChem (CID 170128798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).