(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile

C21H39NO3Si — CID 10452460

IUPAC(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/[C@@H]1CC(C#N)OC(C)(C)O1
InChIInChI=1S/C21H39NO3Si/c1-15(2)19(25-26(9,10)20(4,5)6)16(3)11-12-17-13-18(14-22)24-21(7,8)23-17/h11-12,15-19H,13H2,1-10H3/b12-11+/t16-,17-,18?,19-/m1/s1
InChIKeyANEDTPUOOKVSDG-WECCVSSOSA-N
MW381.63 g/mol
LogP5.66
Rot. Bonds6

About (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile

(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 10452460) has the molecular formula C21H39NO3Si and a molecular weight of 381.63 g/mol. Its IUPAC name is (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID10452460
Molecular FormulaC21H39NO3Si
Molecular Weight381.63 g/mol
Exact Mass381.27
IUPAC Name(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/[C@@H]1CC(C#N)OC(C)(C)O1
InChIInChI=1S/C21H39NO3Si/c1-15(2)19(25-26(9,10)20(4,5)6)16(3)11-12-17-13-18(14-22)24-21(7,8)23-17/h11-12,15-19H,13H2,1-10H3/b12-11+/t16-,17-,18?,19-/m1/s1
InChIKeyANEDTPUOOKVSDG-WECCVSSOSA-N
XLogP5.66
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
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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Related Compounds

[(E,2S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863672
[(E,2S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863688
(3S)-4-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-3-methylbutanenitrile
CID 10969374

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 10452460) is (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CC(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/[C@@H]1CC(C#N)OC(C)(C)O1.
What is the InChIKey of (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is ANEDTPUOOKVSDG-WECCVSSOSA-N. The full InChI is InChI=1S/C21H39NO3Si/c1-15(2)19(25-26(9,10)20(4,5)6)16(3)11-12-17-13-18(14-22)24-21(7,8)23-17/h11-12,15-19H,13H2,1-10H3/b12-11+/t16-,17-,18?,19-/m1/s1.
What are the key properties of (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
(6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 381.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 10452460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).