dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

C22H34O5SSi — CID 102072635

IUPACdimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C22H34O5SSi/c1-21(2,3)29(6,7)27-18-14-22(19(23)25-4,20(24)26-5)13-16(18)15-28-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/t16?,18-/m0/s1
InChIKeySXMUNHSOAQBDSW-DAFXYXGESA-N
MW438.66 g/mol
LogP4.91
Rot. Bonds7

About dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 102072635) has the molecular formula C22H34O5SSi and a molecular weight of 438.66 g/mol. Its IUPAC name is dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID102072635
Molecular FormulaC22H34O5SSi
Molecular Weight438.66 g/mol
Exact Mass438.19
IUPAC Namedimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C22H34O5SSi/c1-21(2,3)29(6,7)27-18-14-22(19(23)25-4,20(24)26-5)13-16(18)15-28-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/t16?,18-/m0/s1
InChIKeySXMUNHSOAQBDSW-DAFXYXGESA-N
XLogP4.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
Dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 11396501
5-Oxo-2-(phenylsulfanylmethyl)-3-trimethylsilyloxycyclopentane-1-carboxylic acid
CID 20324157
methyl 5-oxo-2-[(E)-1-phenylsulfanyloct-2-enyl]-3-trimethylsilyloxycyclopentane-1-carboxylate
CID 20330592
1-Methyl-5-oxo-2-(phenylsulfanylmethyl)-3-trimethylsilyloxycyclopentane-1-carboxylic acid
CID 20369504
Methyl 5-oxo-2-(1-phenylsulfanyloct-2-enyl)-3-trimethylsilyloxycyclopentane-1-carboxylate
CID 53787447
2-Oxo-5-phenylthiomethyl-4-trimethylsilyloxy-cyclopentanecarboxylic acid methyl ester
CID 53899637
Methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate
CID 70404053
methyl (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-4-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-6-enoate
CID 139802301
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[methoxy(phenylsulfanyl)methyl]cyclopentyl]hept-5-enoate
CID 11124494

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 102072635) is dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is SXMUNHSOAQBDSW-DAFXYXGESA-N. The full InChI is InChI=1S/C22H34O5SSi/c1-21(2,3)29(6,7)27-18-14-22(19(23)25-4,20(24)26-5)13-16(18)15-28-17-11-9-8-10-12-17/h8-12,16,18H,13-15H2,1-7H3/t16?,18-/m0/s1.
What are the key properties of dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 438.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102072635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).