methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate

C22H30O5SSi — CID 10765297

IUPACmethyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1(S(=O)c2ccccc2)CCC(O[Si](C)(C)C(C)(C)C)=C2C=COC21
InChIInChI=1S/C22H30O5SSi/c1-21(2,3)29(5,6)27-18-12-14-22(20(23)25-4,19-17(18)13-15-26-19)28(24)16-10-8-7-9-11-16/h7-11,13,15,19H,12,14H2,1-6H3
InChIKeyUDWWGDDEWYSBEO-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.69
Rot. Bonds5

About methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate

methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate (PubChem CID 10765297) has the molecular formula C22H30O5SSi and a molecular weight of 434.63 g/mol. Its IUPAC name is methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate
PubChem CID10765297
Molecular FormulaC22H30O5SSi
Molecular Weight434.63 g/mol
Exact Mass434.16
IUPAC Namemethyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1(S(=O)c2ccccc2)CCC(O[Si](C)(C)C(C)(C)C)=C2C=COC21
InChIInChI=1S/C22H30O5SSi/c1-21(2,3)29(5,6)27-18-12-14-22(20(23)25-4,19-17(18)13-15-26-19)28(24)16-10-8-7-9-11-16/h7-11,13,15,19H,12,14H2,1-6H3
InChIKeyUDWWGDDEWYSBEO-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[6-(Benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
CID 134880228
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(S)-(4-methylphenyl)sulfinyl]cyclopent-2-en-1-yl]acetate
CID 11154066
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101351791

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate (CID 10765297) is methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate is COC(=O)C1(S(=O)c2ccccc2)CCC(O[Si](C)(C)C(C)(C)C)=C2C=COC21.
What is the InChIKey of methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate?
The InChIKey is UDWWGDDEWYSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5SSi/c1-21(2,3)29(5,6)27-18-12-14-22(20(23)25-4,19-17(18)13-15-26-19)28(24)16-10-8-7-9-11-16/h7-11,13,15,19H,12,14H2,1-6H3.
What are the key properties of methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate?
methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate has a molecular weight of 434.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate is sourced from PubChem (CID 10765297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).