(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile

C13H21NO2 — CID 102399719

IUPAC(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile
SMILESC[C@H]1CCC[C@@](C#N)(CCCC[C@H]2CO2)O1
InChIInChI=1S/C13H21NO2/c1-11-5-4-8-13(10-14,16-11)7-3-2-6-12-9-15-12/h11-12H,2-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyLVVVSNWARBGWGE-RWMBFGLXSA-N
MW223.32 g/mol
LogP2.80
Rot. Bonds5

About (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile

(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile (PubChem CID 102399719) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile.

Molecular Properties

Compound Name(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile
PubChem CID102399719
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile
SMILESC[C@H]1CCC[C@@](C#N)(CCCC[C@H]2CO2)O1
InChIInChI=1S/C13H21NO2/c1-11-5-4-8-13(10-14,16-11)7-3-2-6-12-9-15-12/h11-12H,2-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyLVVVSNWARBGWGE-RWMBFGLXSA-N
XLogP2.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-Oxaspiro[2.5]octane-2-carbonitrile
CID 548939
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptanenitrile
CID 2985095
6,6-Diethyloxane-2-carbonitrile
CID 14905230
1-Oxaspiro[5.5]undecane-2-carbonitrile
CID 14905232
2,6,6-Trimethyl-2-cyanomethyltetrahydropyran
CID 53971717
(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile
CID 59101300
2-Decan-3-yloxane-3-carbonitrile
CID 69640462
3-Methyl-3-nonyloxirane-2-carbonitrile
CID 71370581
2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile
CID 89146881
3-(4-Hydroxy-4-methyloxan-2-yl)-2-methylpropanenitrile
CID 138729444
3-(3-Methyloxiran-2-yl)cyclohexane-1-carbonitrile
CID 139318609
2-(2-Methyloxan-2-yl)acetonitrile
CID 154273102

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile?
The IUPAC name of (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile (CID 102399719) is (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile.
What is the SMILES notation for (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile?
The canonical SMILES for (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile is C[C@H]1CCC[C@@](C#N)(CCCC[C@H]2CO2)O1.
What is the InChIKey of (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile?
The InChIKey is LVVVSNWARBGWGE-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11-5-4-8-13(10-14,16-11)7-3-2-6-12-9-15-12/h11-12H,2-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile?
(2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-methyl-2-[4-[(2S)-oxiran-2-yl]butyl]oxane-2-carbonitrile is sourced from PubChem (CID 102399719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).