trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one

C18H29NO3SSi — CID 10893918

IUPACtrans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CCC[C@@H]([C@@H](C[N+](=O)[O-])c2cccs2)C1=O
InChIInChI=1S/C18H29NO3SSi/c1-18(2,3)24(4,5)16-10-6-8-13(17(16)20)14(12-19(21)22)15-9-7-11-23-15/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t13-,14+,16+/m0/s1
InChIKeyRIRIWLQCXBZFFO-SQWLQELKSA-N
MW367.59 g/mol
LogP5.36
Rot. Bonds5

About trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one

trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one (PubChem CID 10893918) has the molecular formula C18H29NO3SSi and a molecular weight of 367.59 g/mol. Its IUPAC name is trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
PubChem CID10893918
Molecular FormulaC18H29NO3SSi
Molecular Weight367.59 g/mol
Exact Mass367.16
IUPAC Nametrans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CCC[C@@H]([C@@H](C[N+](=O)[O-])c2cccs2)C1=O
InChIInChI=1S/C18H29NO3SSi/c1-18(2,3)24(4,5)16-10-6-8-13(17(16)20)14(12-19(21)22)15-9-7-11-23-15/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t13-,14+,16+/m0/s1
InChIKeyRIRIWLQCXBZFFO-SQWLQELKSA-N
XLogP5.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one (CID 10893918) is trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one is CC(C)(C)[Si](C)(C)[C@@H]1CCC[C@@H]([C@@H](C[N+](=O)[O-])c2cccs2)C1=O.
What is the InChIKey of trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
The InChIKey is RIRIWLQCXBZFFO-SQWLQELKSA-N. The full InChI is InChI=1S/C18H29NO3SSi/c1-18(2,3)24(4,5)16-10-6-8-13(17(16)20)14(12-19(21)22)15-9-7-11-23-15/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t13-,14+,16+/m0/s1.
What are the key properties of trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one?
trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one has a molecular weight of 367.59 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-2-[tert-butyl(dimethyl)silyl]-6-[(1S)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one is sourced from PubChem (CID 10893918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).