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

C22H24O3S2Si — CID 25243304

IUPACmethyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)c2ccccc2)c2ccccc2C12SCCS2
InChIInChI=1S/C22H24O3S2Si/c1-24-21(23)19-15-20(25-28(2,3)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(19)26-13-14-27-22/h4-12,15,20H,13-14H2,1-3H3
InChIKeyRRHZKWINNZOGPZ-UHFFFAOYSA-N
MW428.65 g/mol
LogP4.60
Rot. Bonds4

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

methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate (PubChem CID 25243304) has the molecular formula C22H24O3S2Si and a molecular weight of 428.65 g/mol. Its IUPAC name is methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
PubChem CID25243304
Molecular FormulaC22H24O3S2Si
Molecular Weight428.65 g/mol
Exact Mass428.09
IUPAC Namemethyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)c2ccccc2)c2ccccc2C12SCCS2
InChIInChI=1S/C22H24O3S2Si/c1-24-21(23)19-15-20(25-28(2,3)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(19)26-13-14-27-22/h4-12,15,20H,13-14H2,1-3H3
InChIKeyRRHZKWINNZOGPZ-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
CID 25243147
[(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate
CID 10529237
[(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorothiolan-3-yl] benzoate
CID 10553261
[4-(Thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate
CID 163598930
ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
CID 10431788
ethyl 3-phenyl-1H-isothiochromene-4-carboxylate
CID 10469856
ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
CID 11741555
(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one
CID 25068345
dimethyl 1'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
CID 25243224
methyl 4'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate
CID 25243230
dimethyl 1'-hydroxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
CID 25243307

Frequently Asked Questions

What is the IUPAC name of methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The IUPAC name of methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate (CID 25243304) is methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate.
What is the SMILES notation for methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The canonical SMILES for methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate is COC(=O)C1=CC(O[Si](C)(C)c2ccccc2)c2ccccc2C12SCCS2.
What is the InChIKey of methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
The InChIKey is RRHZKWINNZOGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S2Si/c1-24-21(23)19-15-20(25-28(2,3)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(19)26-13-14-27-22/h4-12,15,20H,13-14H2,1-3H3.
What are the key properties of methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate?
methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate has a molecular weight of 428.65 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4'-[dimethyl(phenyl)silyl]oxyspiro[1,3-dithiolane-2,1'-4H-naphthalene]-2'-carboxylate is sourced from PubChem (CID 25243304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).