methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate

C20H28O3S2Si — CID 25243230

IUPACmethyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C12SCCS2
InChIInChI=1S/C20H28O3S2Si/c1-19(2,3)26(5,6)23-17-13-16(18(21)22-4)20(24-11-12-25-20)15-10-8-7-9-14(15)17/h7-10,13,17H,11-12H2,1-6H3
InChIKeyPNSKJJMJFBUBRI-UHFFFAOYSA-N
MW408.66 g/mol
LogP5.50
Rot. Bonds3

About methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate

methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate (PubChem CID 25243230) has the molecular formula C20H28O3S2Si and a molecular weight of 408.66 g/mol. Its IUPAC name is methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
PubChem CID25243230
Molecular FormulaC20H28O3S2Si
Molecular Weight408.66 g/mol
Exact Mass408.12
IUPAC Namemethyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C12SCCS2
InChIInChI=1S/C20H28O3S2Si/c1-19(2,3)26(5,6)23-17-13-16(18(21)22-4)20(24-11-12-25-20)15-10-8-7-9-14(15)17/h7-10,13,17H,11-12H2,1-6H3
InChIKeyPNSKJJMJFBUBRI-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The IUPAC name of methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate (CID 25243230) is methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate.
What is the SMILES notation for methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The canonical SMILES for methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate is COC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C12SCCS2.
What is the InChIKey of methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The InChIKey is PNSKJJMJFBUBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S2Si/c1-19(2,3)26(5,6)23-17-13-16(18(21)22-4)20(24-11-12-25-20)15-10-8-7-9-14(15)17/h7-10,13,17H,11-12H2,1-6H3.
What are the key properties of methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate has a molecular weight of 408.66 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate is sourced from PubChem (CID 25243230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).