trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one

C22H36O3SSi — CID 134971235

IUPACtrans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
SMILESCc1ccc([S@](=O)[C@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2=O)cc1
InChIInChI=1S/C22H36O3SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-10-13-21(22(19)23)26(24)20-11-8-18(7)9-12-20/h8-9,11-12,15-17,19,21H,10,13-14H2,1-7H3/t19-,21-,26-/m0/s1
InChIKeyIBZKUMBJOCTYSL-ZVOVDXHFSA-N
MW408.68 g/mol
LogP5.64
Rot. Bonds8

About trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one

trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one (PubChem CID 134971235) has the molecular formula C22H36O3SSi and a molecular weight of 408.68 g/mol. Its IUPAC name is trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
PubChem CID134971235
Molecular FormulaC22H36O3SSi
Molecular Weight408.68 g/mol
Exact Mass408.22
IUPAC Nametrans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
SMILESCc1ccc([S@](=O)[C@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2=O)cc1
InChIInChI=1S/C22H36O3SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-10-13-21(22(19)23)26(24)20-11-8-18(7)9-12-20/h8-9,11-12,15-17,19,21H,10,13-14H2,1-7H3/t19-,21-,26-/m0/s1
InChIKeyIBZKUMBJOCTYSL-ZVOVDXHFSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one?
The IUPAC name of trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one (CID 134971235) is trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one?
The canonical SMILES for trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one is Cc1ccc([S@](=O)[C@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2=O)cc1.
What is the InChIKey of trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one?
The InChIKey is IBZKUMBJOCTYSL-ZVOVDXHFSA-N. The full InChI is InChI=1S/C22H36O3SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-10-13-21(22(19)23)26(24)20-11-8-18(7)9-12-20/h8-9,11-12,15-17,19,21H,10,13-14H2,1-7H3/t19-,21-,26-/m0/s1.
What are the key properties of trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one?
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one has a molecular weight of 408.68 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one is sourced from PubChem (CID 134971235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).