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

C25H43NO5SSi — CID 174103830

IUPACtert-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
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1c2sc(CO)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43NO5SSi/c1-17-14-25(11-12-26(17)22(28)31-23(2,3)4)21-18(10-13-29-25)19(20(15-27)32-21)16-30-33(8,9)24(5,6)7/h17,27H,10-16H2,1-9H3/t17-,25+/m0/s1
InChIKeyZWYDNJIAVCMGDY-SSOJOUAXSA-N
MW497.77 g/mol
LogP5.95
Rot. Bonds4

About 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

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 (PubChem CID 174103830) has the molecular formula C25H43NO5SSi and a molecular weight of 497.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174103830
Molecular FormulaC25H43NO5SSi
Molecular Weight497.77 g/mol
Exact Mass497.26
IUPAC Nametert-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
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1c2sc(CO)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43NO5SSi/c1-17-14-25(11-12-26(17)22(28)31-23(2,3)4)21-18(10-13-29-25)19(20(15-27)32-21)16-30-33(8,9)24(5,6)7/h17,27H,10-16H2,1-9H3/t17-,25+/m0/s1
InChIKeyZWYDNJIAVCMGDY-SSOJOUAXSA-N
XLogP5.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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 (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139496
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 (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepiperidine-1-carboxylate
CID 66733909
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-methylpiperidine-1-carboxylate
CID 170726765
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCCc1c2sc(CO)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZWYDNJIAVCMGDY-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H43NO5SSi/c1-17-14-25(11-12-26(17)22(28)31-23(2,3)4)21-18(10-13-29-25)19(20(15-27)32-21)16-30-33(8,9)24(5,6)7/h17,27H,10-16H2,1-9H3/t17-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.77 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174103830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).