2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile

C20H37NO3Si — CID 101010066

IUPAC2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@H](C(O)C#N)CCC1(C)C
InChIInChI=1S/C20H37NO3Si/c1-13(2)18(24-25(8,9)19(3,4)5)16-17(23)14(15(22)12-21)10-11-20(16,6)7/h13-16,18,22H,10-11H2,1-9H3/t14-,15?,16-,18+/m0/s1
InChIKeyIPOYALNYSCWRCQ-LIBIOYMGSA-N
MW367.61 g/mol
LogP4.54
Rot. Bonds5

About 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile

2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile (PubChem CID 101010066) has the molecular formula C20H37NO3Si and a molecular weight of 367.61 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile
PubChem CID101010066
Molecular FormulaC20H37NO3Si
Molecular Weight367.61 g/mol
Exact Mass367.25
IUPAC Name2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@H](C(O)C#N)CCC1(C)C
InChIInChI=1S/C20H37NO3Si/c1-13(2)18(24-25(8,9)19(3,4)5)16-17(23)14(15(22)12-21)10-11-20(16,6)7/h13-16,18,22H,10-11H2,1-9H3/t14-,15?,16-,18+/m0/s1
InChIKeyIPOYALNYSCWRCQ-LIBIOYMGSA-N
XLogP4.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile (CID 101010066) is 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@H](C(O)C#N)CCC1(C)C.
What is the InChIKey of 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile?
The InChIKey is IPOYALNYSCWRCQ-LIBIOYMGSA-N. The full InChI is InChI=1S/C20H37NO3Si/c1-13(2)18(24-25(8,9)19(3,4)5)16-17(23)14(15(22)12-21)10-11-20(16,6)7/h13-16,18,22H,10-11H2,1-9H3/t14-,15?,16-,18+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile?
2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile has a molecular weight of 367.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4,4-dimethyl-2-oxocyclohexyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 101010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).