methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate

C23H36O6S2Si — CID 88650148

IUPACmethyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36O6S2Si/c1-15-9-11-16(12-10-15)31(26,27)22(30-6)21-17(13-20(25)28-5)18(24)14-19(21)29-32(7,8)23(2,3)4/h9-12,17,19,21-22H,13-14H2,1-8H3/t17-,19+,21-,22?/m0/s1
InChIKeyLGAWSLUCYSFHSQ-XVPPJHJBSA-N
MW500.76 g/mol
LogP4.62
Rot. Bonds8

About methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate

methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate (PubChem CID 88650148) has the molecular formula C23H36O6S2Si and a molecular weight of 500.76 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
PubChem CID88650148
Molecular FormulaC23H36O6S2Si
Molecular Weight500.76 g/mol
Exact Mass500.17
IUPAC Namemethyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H36O6S2Si/c1-15-9-11-16(12-10-15)31(26,27)22(30-6)21-17(13-20(25)28-5)18(24)14-19(21)29-32(7,8)23(2,3)4/h9-12,17,19,21-22H,13-14H2,1-8H3/t17-,19+,21-,22?/m0/s1
InChIKeyLGAWSLUCYSFHSQ-XVPPJHJBSA-N
XLogP4.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.76
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate (CID 88650148) is methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate is COC(=O)C[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate?
The InChIKey is LGAWSLUCYSFHSQ-XVPPJHJBSA-N. The full InChI is InChI=1S/C23H36O6S2Si/c1-15-9-11-16(12-10-15)31(26,27)22(30-6)21-17(13-20(25)28-5)18(24)14-19(21)29-32(7,8)23(2,3)4/h9-12,17,19,21-22H,13-14H2,1-8H3/t17-,19+,21-,22?/m0/s1.
What are the key properties of methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate?
methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate has a molecular weight of 500.76 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 88650148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).