(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile

C17H23NO3 — CID 11460449

IUPAC(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
SMILESCC1(C)OC(C#N)C[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C17H23NO3/c1-17(2)20-15(11-16(12-18)21-17)9-6-10-19-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,13H2,1-2H3/t15-,16?/m0/s1
InChIKeyPDFIFRNIVOLLCB-VYRBHSGPSA-N
MW289.37 g/mol
LogP3.42
Rot. Bonds6

About (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile

(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile (PubChem CID 11460449) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
PubChem CID11460449
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
SMILESCC1(C)OC(C#N)C[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C17H23NO3/c1-17(2)20-15(11-16(12-18)21-17)9-6-10-19-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,13H2,1-2H3/t15-,16?/m0/s1
InChIKeyPDFIFRNIVOLLCB-VYRBHSGPSA-N
XLogP3.42
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane
CID 11238986
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
(4R,6S)-6-[[(4R,6S)-4-cyano-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbonitrile
CID 11114467
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746

Frequently Asked Questions

What is the IUPAC name of (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile?
The IUPAC name of (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile (CID 11460449) is (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile is CC1(C)OC(C#N)C[C@H](CCCOCc2ccccc2)O1.
What is the InChIKey of (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile?
The InChIKey is PDFIFRNIVOLLCB-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)20-15(11-16(12-18)21-17)9-6-10-19-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,13H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile?
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile has a molecular weight of 289.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 11460449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).