(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one

C17H24ClNO2Si — CID 15410932

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(c2ccc(Cl)nc2)C(=O)CC1
InChIInChI=1S/C17H24ClNO2Si/c1-17(2,3)22(4,5)21-13-7-8-15(20)14(10-13)12-6-9-16(18)19-11-12/h6,9-11,13H,7-8H2,1-5H3/t13-/m0/s1
InChIKeyXGJOSWDFNMCCBG-ZDUSSCGKSA-N
MW337.92 g/mol
LogP4.87
Rot. Bonds3

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one (PubChem CID 15410932) has the molecular formula C17H24ClNO2Si and a molecular weight of 337.92 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one
PubChem CID15410932
Molecular FormulaC17H24ClNO2Si
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(c2ccc(Cl)nc2)C(=O)CC1
InChIInChI=1S/C17H24ClNO2Si/c1-17(2,3)22(4,5)21-13-7-8-15(20)14(10-13)12-6-9-16(18)19-11-12/h6,9-11,13H,7-8H2,1-5H3/t13-/m0/s1
InChIKeyXGJOSWDFNMCCBG-ZDUSSCGKSA-N
XLogP4.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one (CID 15410932) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(c2ccc(Cl)nc2)C(=O)CC1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one?
The InChIKey is XGJOSWDFNMCCBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24ClNO2Si/c1-17(2,3)22(4,5)21-13-7-8-15(20)14(10-13)12-6-9-16(18)19-11-12/h6,9-11,13H,7-8H2,1-5H3/t13-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one has a molecular weight of 337.92 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one is sourced from PubChem (CID 15410932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).