(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile

C19H35NO3Si — CID 138984374

IUPAC(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=CC[C@H]([C@@H](O)CCC#N)O1
InChIInChI=1S/C19H35NO3Si/c1-7-16(23-24(5,6)19(2,3)4)18-13-9-8-12-17(22-18)15(21)11-10-14-20/h8-9,15-18,21H,7,10-13H2,1-6H3/t15-,16+,17+,18-/m0/s1
InChIKeyQNFQIBQRKGXAEU-MLHJIOFPSA-N
MW353.58 g/mol
LogP4.56
Rot. Bonds7

About (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile

(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile (PubChem CID 138984374) has the molecular formula C19H35NO3Si and a molecular weight of 353.58 g/mol. Its IUPAC name is (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile
PubChem CID138984374
Molecular FormulaC19H35NO3Si
Molecular Weight353.58 g/mol
Exact Mass353.24
IUPAC Name(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=CC[C@H]([C@@H](O)CCC#N)O1
InChIInChI=1S/C19H35NO3Si/c1-7-16(23-24(5,6)19(2,3)4)18-13-9-8-12-17(22-18)15(21)11-10-14-20/h8-9,15-18,21H,7,10-13H2,1-6H3/t15-,16+,17+,18-/m0/s1
InChIKeyQNFQIBQRKGXAEU-MLHJIOFPSA-N
XLogP4.56
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]silane
CID 87355723
tert-butyl-dimethyl-[1-(oxiran-2-yl)propoxy]silane
CID 87130449
tert-butyl-[(1S)-1-[(2R)-3,4-dihydro-2H-pyran-2-yl]propoxy]-dimethylsilane
CID 124635026
(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol
CID 71514407
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 5212813
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11152561
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
(2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-1-ol
CID 121013901
[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 102271844
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ol
CID 11046141

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile?
The IUPAC name of (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile (CID 138984374) is (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile.
What is the SMILES notation for (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile?
The canonical SMILES for (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=CC[C@H]([C@@H](O)CCC#N)O1.
What is the InChIKey of (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile?
The InChIKey is QNFQIBQRKGXAEU-MLHJIOFPSA-N. The full InChI is InChI=1S/C19H35NO3Si/c1-7-16(23-24(5,6)19(2,3)4)18-13-9-8-12-17(22-18)15(21)11-10-14-20/h8-9,15-18,21H,7,10-13H2,1-6H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile?
(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile has a molecular weight of 353.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile is sourced from PubChem (CID 138984374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).