(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile

C17H21NO2 — CID 166439018

IUPAC(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile
SMILESCC(C)[C@@]1(C#N)CCC[C@@H](CC(=O)c2ccccc2)O1
InChIInChI=1S/C17H21NO2/c1-13(2)17(12-18)10-6-9-15(20-17)11-16(19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyDWXMSAVYNSTZHE-RDJZCZTQSA-N
MW271.36 g/mol
LogP3.75
Rot. Bonds4

About (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile

(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile (PubChem CID 166439018) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile.

Molecular Properties

Compound Name(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile
PubChem CID166439018
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile
SMILESCC(C)[C@@]1(C#N)CCC[C@@H](CC(=O)c2ccccc2)O1
InChIInChI=1S/C17H21NO2/c1-13(2)17(12-18)10-6-9-15(20-17)11-16(19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyDWXMSAVYNSTZHE-RDJZCZTQSA-N
XLogP3.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile?
The IUPAC name of (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile (CID 166439018) is (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile.
What is the SMILES notation for (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile?
The canonical SMILES for (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile is CC(C)[C@@]1(C#N)CCC[C@@H](CC(=O)c2ccccc2)O1.
What is the InChIKey of (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile?
The InChIKey is DWXMSAVYNSTZHE-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13(2)17(12-18)10-6-9-15(20-17)11-16(19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-11H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile?
(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile is sourced from PubChem (CID 166439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).