trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one

C18H28O2SSi — CID 58752457

IUPACtrans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C18H28O2SSi/c1-18(2,3)22(4,5)20-16-11-15(19)12-17(16)21-13-14-9-7-6-8-10-14/h6-10,16-17H,11-13H2,1-5H3/t16-,17-/m1/s1
InChIKeySDDVUDMCGWZOIW-IAGOWNOFSA-N
MW336.57 g/mol
LogP5.04
Rot. Bonds5

About trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one

trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one (PubChem CID 58752457) has the molecular formula C18H28O2SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
PubChem CID58752457
Molecular FormulaC18H28O2SSi
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC Nametrans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C18H28O2SSi/c1-18(2,3)22(4,5)20-16-11-15(19)12-17(16)21-13-14-9-7-6-8-10-14/h6-10,16-17H,11-13H2,1-5H3/t16-,17-/m1/s1
InChIKeySDDVUDMCGWZOIW-IAGOWNOFSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.04
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-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one?
The IUPAC name of trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one (CID 58752457) is trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one.
What is the SMILES notation for trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one?
The canonical SMILES for trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@H]1SCc1ccccc1.
What is the InChIKey of trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one?
The InChIKey is SDDVUDMCGWZOIW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28O2SSi/c1-18(2,3)22(4,5)20-16-11-15(19)12-17(16)21-13-14-9-7-6-8-10-14/h6-10,16-17H,11-13H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one?
trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one has a molecular weight of 336.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-3-benzylsulfanyl-4-[tert-butyl(dimethyl)silyl]oxycyclopentan-1-one is sourced from PubChem (CID 58752457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).