(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile

C14H25NO2Si — CID 11277160

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C#N)[C@@H]1O
InChIInChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-11-8-10(9-15)12(16)14(11,4)5/h8,11-12,16H,1-7H3/t11-,12-/m0/s1
InChIKeyFOLHFKSJEURYLF-RYUDHWBXSA-N
MW267.44 g/mol
LogP3.23
Rot. Bonds2

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile (PubChem CID 11277160) has the molecular formula C14H25NO2Si and a molecular weight of 267.44 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile
PubChem CID11277160
Molecular FormulaC14H25NO2Si
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C#N)[C@@H]1O
InChIInChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-11-8-10(9-15)12(16)14(11,4)5/h8,11-12,16H,1-7H3/t11-,12-/m0/s1
InChIKeyFOLHFKSJEURYLF-RYUDHWBXSA-N
XLogP3.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile (CID 11277160) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C#N)[C@@H]1O.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile?
The InChIKey is FOLHFKSJEURYLF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-11-8-10(9-15)12(16)14(11,4)5/h8,11-12,16H,1-7H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile has a molecular weight of 267.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopentene-1-carbonitrile is sourced from PubChem (CID 11277160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).