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

C22H30O5S2Si — CID 25243147

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

dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate (PubChem CID 25243147) has the molecular formula C22H30O5S2Si and a molecular weight of 466.70 g/mol. Its IUPAC name is dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
• PubChem CID: 25243147
• Molecular Formula: C22H30O5S2Si
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.13
• IUPAC Name: dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)C2(SCCS2)c2ccccc2C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H30O5S2Si/c1-21(2,3)30(6,7)27-18-14-10-8-9-11-15(14)22(28-12-13-29-22)17(20(24)26-5)16(18)19(23)25-4/h8-11,18H,12-13H2,1-7H3
• InChIKey: JIQMFSCACVCFTG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 61.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?

The IUPAC name of dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate (CID 25243147) is dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate.

What is the SMILES notation for dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?

The canonical SMILES for dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(SCCS2)c2ccccc2C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?

The InChIKey is JIQMFSCACVCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S2Si/c1-21(2,3)30(6,7)27-18-14-10-8-9-11-15(14)22(28-12-13-29-22)17(20(24)26-5)16(18)19(23)25-4/h8-11,18H,12-13H2,1-7H3.

What are the key properties of dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate?

dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate has a molecular weight of 466.70 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate is sourced from PubChem (CID 25243147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).