(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile

C21H23NO2 — CID 101457570

IUPAC(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile
SMILESCO[C@@H]1C[C@@H](Cc2ccccc2)OC(C#N)(Cc2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-23-20-13-19(12-17-8-4-2-5-9-17)24-21(15-20,16-22)14-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3/t19-,20-,21?/m1/s1
InChIKeyAOPOXRLXSFGCAJ-OSBQEZSISA-N
MW321.42 g/mol
LogP3.93
Rot. Bonds5

About (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile

(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile (PubChem CID 101457570) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile.

Molecular Properties

Compound Name(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile
PubChem CID101457570
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile
SMILESCO[C@@H]1C[C@@H](Cc2ccccc2)OC(C#N)(Cc2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-23-20-13-19(12-17-8-4-2-5-9-17)24-21(15-20,16-22)14-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3/t19-,20-,21?/m1/s1
InChIKeyAOPOXRLXSFGCAJ-OSBQEZSISA-N
XLogP3.93
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-fluorophenyl)propanenitrile
CID 3329105
[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3132827
3-(2,2-Dimethyloxan-4-yl)-4-phenylbutanenitrile
CID 3129804
2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-YL)acetonitrile
CID 2877760
3-(2,2-Dimethyloxan-4-yl)-3-(4-methylphenyl)propanenitrile
CID 2877789
2-[2-Ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile
CID 2893948
3-(2-Ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile
CID 2894452
Cambridge id 5936386
CID 3129799
3-(2,2-Dimethyloxan-4-yl)-3-phenylpropanenitrile
CID 3138610
2,2-Dimethyl-5,5-diphenyloxane
CID 85992949
2-Methoxy-3-phenylpropanenitrile
CID 12729370
2,2-Dibenzyl-1,4-dioxane
CID 57195201

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile?
The IUPAC name of (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile (CID 101457570) is (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile.
What is the SMILES notation for (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile?
The canonical SMILES for (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile is CO[C@@H]1C[C@@H](Cc2ccccc2)OC(C#N)(Cc2ccccc2)C1.
What is the InChIKey of (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile?
The InChIKey is AOPOXRLXSFGCAJ-OSBQEZSISA-N. The full InChI is InChI=1S/C21H23NO2/c1-23-20-13-19(12-17-8-4-2-5-9-17)24-21(15-20,16-22)14-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3/t19-,20-,21?/m1/s1.
What are the key properties of (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile?
(4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2,6-dibenzyl-4-methoxyoxane-2-carbonitrile is sourced from PubChem (CID 101457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).