(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

C25H33IN2O5 — CID 11114467

IUPAC(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
SMILESCC1(C)O[C@H](CI)C[C@@](C#N)(C[C@@H]2C[C@@](C#N)(CCOCc3ccccc3)OC(C)(C)O2)O1
InChIInChI=1S/C25H33IN2O5/c1-22(2)30-20(13-25(18-28)14-21(15-26)31-23(3,4)33-25)12-24(17-27,32-22)10-11-29-16-19-8-6-5-7-9-19/h5-9,20-21H,10-16H2,1-4H3/t20-,21-,24+,25+/m0/s1
InChIKeyCLFOIXWNWZIGSW-KXTAGPOFSA-N
MW568.45 g/mol
LogP5.03
Rot. Bonds8

About (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

(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 (PubChem CID 11114467) has the molecular formula C25H33IN2O5 and a molecular weight of 568.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11114467
Molecular FormulaC25H33IN2O5
Molecular Weight568.45 g/mol
Exact Mass568.14
IUPAC Name(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
SMILESCC1(C)O[C@H](CI)C[C@@](C#N)(C[C@@H]2C[C@@](C#N)(CCOCc3ccccc3)OC(C)(C)O2)O1
InChIInChI=1S/C25H33IN2O5/c1-22(2)30-20(13-25(18-28)14-21(15-26)31-23(3,4)33-25)12-24(17-27,32-22)10-11-29-16-19-8-6-5-7-9-19/h5-9,20-21H,10-16H2,1-4H3/t20-,21-,24+,25+/m0/s1
InChIKeyCLFOIXWNWZIGSW-KXTAGPOFSA-N
XLogP5.03
TPSA93.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10605220
(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10818120
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
(4R,6S)-6-[(2S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-phenylmethoxyoctyl]-4-[[(4S,6R)-6-cyano-6-[[(4R,6R)-6-[[4-[[(4S,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11083715
[(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
2-(iodomethyl)-2-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 142703154
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
5-ethenyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 123802653
2-iodoethoxymethylbenzene
CID 10355314

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H](CI)C[C@@](C#N)(C[C@@H]2C[C@@](C#N)(CCOCc3ccccc3)OC(C)(C)O2)O1.
What is the InChIKey of (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?
The InChIKey is CLFOIXWNWZIGSW-KXTAGPOFSA-N. The full InChI is InChI=1S/C25H33IN2O5/c1-22(2)30-20(13-25(18-28)14-21(15-26)31-23(3,4)33-25)12-24(17-27,32-22)10-11-29-16-19-8-6-5-7-9-19/h5-9,20-21H,10-16H2,1-4H3/t20-,21-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11114467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).