(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile

C18H29NO2Si — CID 101153615

IUPAC(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile
SMILESCCCCC[C@@H](OCc1ccccc1)[C@H](C#N)O[Si](C)(C)C
InChIInChI=1S/C18H29NO2Si/c1-5-6-8-13-17(18(14-19)21-22(2,3)4)20-15-16-11-9-7-10-12-16/h7,9-12,17-18H,5-6,8,13,15H2,1-4H3/t17-,18+/m1/s1
InChIKeyHMOMXUWPWAHQQC-MSOLQXFVSA-N
MW319.52 g/mol
LogP4.90
Rot. Bonds10

About (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile

(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile (PubChem CID 101153615) has the molecular formula C18H29NO2Si and a molecular weight of 319.52 g/mol. Its IUPAC name is (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile
PubChem CID101153615
Molecular FormulaC18H29NO2Si
Molecular Weight319.52 g/mol
Exact Mass319.20
IUPAC Name(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile
SMILESCCCCC[C@@H](OCc1ccccc1)[C@H](C#N)O[Si](C)(C)C
InChIInChI=1S/C18H29NO2Si/c1-5-6-8-13-17(18(14-19)21-22(2,3)4)20-15-16-11-9-7-10-12-16/h7,9-12,17-18H,5-6,8,13,15H2,1-4H3/t17-,18+/m1/s1
InChIKeyHMOMXUWPWAHQQC-MSOLQXFVSA-N
XLogP4.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
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(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
CID 131848311
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
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CID 54196752
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
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(2R)-2-phenylmethoxyoctadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile?
The IUPAC name of (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile (CID 101153615) is (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile.
What is the SMILES notation for (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile?
The canonical SMILES for (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile is CCCCC[C@@H](OCc1ccccc1)[C@H](C#N)O[Si](C)(C)C.
What is the InChIKey of (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile?
The InChIKey is HMOMXUWPWAHQQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H29NO2Si/c1-5-6-8-13-17(18(14-19)21-22(2,3)4)20-15-16-11-9-7-10-12-16/h7,9-12,17-18H,5-6,8,13,15H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile?
(2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile has a molecular weight of 319.52 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-phenylmethoxy-2-trimethylsilyloxyoctanenitrile is sourced from PubChem (CID 101153615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).