(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile

C15H25NO2Si — CID 11033231

IUPAC(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C/C#N)[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C15H25NO2Si/c1-14(2,3)19(5,6)18-12-9-11(7-8-16)15(4)13(10-12)17-15/h7,12-13H,9-10H2,1-6H3/b11-7-/t12-,13+,15-/m1/s1
InChIKeyLKDXKPRYIRRPTK-AUPCIVLLSA-N
MW279.46 g/mol
LogP3.78
Rot. Bonds2

About (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile

(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile (PubChem CID 11033231) has the molecular formula C15H25NO2Si and a molecular weight of 279.46 g/mol. Its IUPAC name is (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile
PubChem CID11033231
Molecular FormulaC15H25NO2Si
Molecular Weight279.46 g/mol
Exact Mass279.17
IUPAC Name(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C/C#N)[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C15H25NO2Si/c1-14(2,3)19(5,6)18-12-9-11(7-8-16)15(4)13(10-12)17-15/h7,12-13H,9-10H2,1-6H3/b11-7-/t12-,13+,15-/m1/s1
InChIKeyLKDXKPRYIRRPTK-AUPCIVLLSA-N
XLogP3.78
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile
CID 11119455
(2E)-2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile
CID 101355054

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile (CID 11033231) is (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C/C#N)[C@@]2(C)O[C@H]2C1.
What is the InChIKey of (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile?
The InChIKey is LKDXKPRYIRRPTK-AUPCIVLLSA-N. The full InChI is InChI=1S/C15H25NO2Si/c1-14(2,3)19(5,6)18-12-9-11(7-8-16)15(4)13(10-12)17-15/h7,12-13H,9-10H2,1-6H3/b11-7-/t12-,13+,15-/m1/s1.
What are the key properties of (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile?
(2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile has a molecular weight of 279.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetonitrile is sourced from PubChem (CID 11033231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).