tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

C18H26ClNO4S — CID 169139496

IUPACtert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCc1c(Cl)sc2c1C(O)CO[C@@]21CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H26ClNO4S/c1-10-8-18(6-7-20(10)16(22)24-17(3,4)5)14-13(12(21)9-23-18)11(2)15(19)25-14/h10,12,21H,6-9H2,1-5H3/t10-,12?,18+/m0/s1
InChIKeyYRHQSSKZYHRCCV-DONYMPIDSA-N
MW387.93 g/mol
LogP4.39
Rot. Bonds

About tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 169139496) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID169139496
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Nametert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCc1c(Cl)sc2c1C(O)CO[C@@]21CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H26ClNO4S/c1-10-8-18(6-7-20(10)16(22)24-17(3,4)5)14-13(12(21)9-23-18)11(2)15(19)25-14/h10,12,21H,6-9H2,1-5H3/t10-,12?,18+/m0/s1
InChIKeyYRHQSSKZYHRCCV-DONYMPIDSA-N
XLogP4.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl (2'S,7R)-2-chloro-3-formyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139532
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169140154
tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 169138622
tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 172560274
tert-butyl (2'S,7R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 174103830
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 172783683
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 169139496) is tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is Cc1c(Cl)sc2c1C(O)CO[C@@]21CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is YRHQSSKZYHRCCV-DONYMPIDSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-10-8-18(6-7-20(10)16(22)24-17(3,4)5)14-13(12(21)9-23-18)11(2)15(19)25-14/h10,12,21H,6-9H2,1-5H3/t10-,12?,18+/m0/s1.
What are the key properties of tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 387.93 g/mol, XLogP of 4.39, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169139496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).