methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

C21H32O4SSi — CID 101351791

IUPACmethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O4SSi/c1-15-8-10-18(11-9-15)26(23)19-14-17(12-16(19)13-20(22)24-5)25-27(6,7)21(2,3)4/h8-11,14,16-17H,12-13H2,1-7H3/t16-,17+,26?/m1/s1
InChIKeyYNJDBRLQKZKUOZ-XUKFFACESA-N
MW408.64 g/mol
LogP4.96
Rot. Bonds6

About methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (PubChem CID 101351791) has the molecular formula C21H32O4SSi and a molecular weight of 408.64 g/mol. Its IUPAC name is methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
PubChem CID101351791
Molecular FormulaC21H32O4SSi
Molecular Weight408.64 g/mol
Exact Mass408.18
IUPAC Namemethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H32O4SSi/c1-15-8-10-18(11-9-15)26(23)19-14-17(12-16(19)13-20(22)24-5)25-27(6,7)21(2,3)4/h8-11,14,16-17H,12-13H2,1-7H3/t16-,17+,26?/m1/s1
InChIKeyYNJDBRLQKZKUOZ-XUKFFACESA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (CID 101351791) is methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is COC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The InChIKey is YNJDBRLQKZKUOZ-XUKFFACESA-N. The full InChI is InChI=1S/C21H32O4SSi/c1-15-8-10-18(11-9-15)26(23)19-14-17(12-16(19)13-20(22)24-5)25-27(6,7)21(2,3)4/h8-11,14,16-17H,12-13H2,1-7H3/t16-,17+,26?/m1/s1.
What are the key properties of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate has a molecular weight of 408.64 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 101351791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).