(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile

C22H45NO2Si2 — CID 11026012

IUPAC(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile
SMILESC=C[C@@H](C[C@@H](CC#N)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO2Si2/c1-13-20(24-26(11,12)22(8,9)10)16-21(14-15-23)25-27(17(2)3,18(4)5)19(6)7/h13,17-21H,1,14,16H2,2-12H3/t20-,21+/m0/s1
InChIKeyZXBJYHYVZLEIES-LEWJYISDSA-N
MW411.78 g/mol
LogP7.43
Rot. Bonds11

About (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile

(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile (PubChem CID 11026012) has the molecular formula C22H45NO2Si2 and a molecular weight of 411.78 g/mol. Its IUPAC name is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile.

Molecular Properties

Compound Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile
PubChem CID11026012
Molecular FormulaC22H45NO2Si2
Molecular Weight411.78 g/mol
Exact Mass411.30
IUPAC Name(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile
SMILESC=C[C@@H](C[C@@H](CC#N)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45NO2Si2/c1-13-20(24-26(11,12)22(8,9)10)16-21(14-15-23)25-27(17(2)3,18(4)5)19(6)7/h13,17-21H,1,14,16H2,2-12H3/t20-,21+/m0/s1
InChIKeyZXBJYHYVZLEIES-LEWJYISDSA-N
XLogP7.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[tert-butyl(dimethyl)silyl]oxyhepta-1,6-dien-3-ol
CID 11499712
5-[tert-butyl(dimethyl)silyl]oxyhepta-1,6-dien-3-ol
CID 72985598
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutanenitrile
CID 5097328
tert-butyl-hex-1-en-3-yloxy-dimethylsilane
CID 11206678
[(4S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,7-dien-2-yl] acetate
CID 102139753
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-ynenitrile
CID 11087733
dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]propanedioate
CID 11573263
[(4R,6S)-4,6-bis[[tert-butyl(diphenyl)silyl]oxy]oct-7-en-1-ynyl]-trimethylsilane
CID 139649655
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhexanenitrile
CID 134896006
(2E)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienal
CID 101352532
tert-butyl-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-methyloct-1-en-7-yn-3-yl]oxy-dimethylsilane
CID 91038666

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile?
The IUPAC name of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile (CID 11026012) is (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile.
What is the SMILES notation for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile?
The canonical SMILES for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile is C=C[C@@H](C[C@@H](CC#N)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile?
The InChIKey is ZXBJYHYVZLEIES-LEWJYISDSA-N. The full InChI is InChI=1S/C22H45NO2Si2/c1-13-20(24-26(11,12)22(8,9)10)16-21(14-15-23)25-27(17(2)3,18(4)5)19(6)7/h13,17-21H,1,14,16H2,2-12H3/t20-,21+/m0/s1.
What are the key properties of (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile?
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile has a molecular weight of 411.78 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enenitrile is sourced from PubChem (CID 11026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).