[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate

C24H32ClNO3Si — CID 23241927

IUPAC[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](OC(=O)c2ccccc2)[C@@H](c2ccc(Cl)nc2)C1
InChIInChI=1S/C24H32ClNO3Si/c1-24(2,3)30(4,5)29-19-12-13-21(28-23(27)17-9-7-6-8-10-17)20(15-19)18-11-14-22(25)26-16-18/h6-11,14,16,19-21H,12-13,15H2,1-5H3/t19-,20+,21-/m0/s1
InChIKeyYJBAJJKFZYNMCG-HBMCJLEFSA-N
MW446.06 g/mol
LogP6.62
Rot. Bonds5

About [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate

[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate (PubChem CID 23241927) has the molecular formula C24H32ClNO3Si and a molecular weight of 446.06 g/mol. Its IUPAC name is [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate
PubChem CID23241927
Molecular FormulaC24H32ClNO3Si
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC Name[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](OC(=O)c2ccccc2)[C@@H](c2ccc(Cl)nc2)C1
InChIInChI=1S/C24H32ClNO3Si/c1-24(2,3)30(4,5)29-19-12-13-21(28-23(27)17-9-7-6-8-10-17)20(15-19)18-11-14-22(25)26-16-18/h6-11,14,16,19-21H,12-13,15H2,1-5H3/t19-,20+,21-/m0/s1
InChIKeyYJBAJJKFZYNMCG-HBMCJLEFSA-N
XLogP6.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate with MolForge

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Related Compounds

[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
CID 60715692
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
CID 100997154
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,4,4a,7a,8,9,10,11,11a,14a-dodecahydropentacene-5,7,12,14-tetrone
CID 59165100
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 67152952
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate?
The IUPAC name of [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate (CID 23241927) is [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](OC(=O)c2ccccc2)[C@@H](c2ccc(Cl)nc2)C1.
What is the InChIKey of [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate?
The InChIKey is YJBAJJKFZYNMCG-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H32ClNO3Si/c1-24(2,3)30(4,5)29-19-12-13-21(28-23(27)17-9-7-6-8-10-17)20(15-19)18-11-14-22(25)26-16-18/h6-11,14,16,19-21H,12-13,15H2,1-5H3/t19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate?
[(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate has a molecular weight of 446.06 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(6-chloro-3-pyridinyl)cyclohexyl] benzoate is sourced from PubChem (CID 23241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).