[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate

C17H33IO3Si — CID 11224448

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate
SMILESC=C(I)C[C@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33IO3Si/c1-13(18)12-14(21-22(8,9)17(5,6)7)10-11-20-15(19)16(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m0/s1
InChIKeyOOPCWECCPXJTDY-AWEZNQCLSA-N
MW440.44 g/mol
LogP5.70
Rot. Bonds7

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate

[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 11224448) has the molecular formula C17H33IO3Si and a molecular weight of 440.44 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate
PubChem CID11224448
Molecular FormulaC17H33IO3Si
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate
SMILESC=C(I)C[C@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33IO3Si/c1-13(18)12-14(21-22(8,9)17(5,6)7)10-11-20-15(19)16(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m0/s1
InChIKeyOOPCWECCPXJTDY-AWEZNQCLSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-tri(propan-2-yl)silyloxyhex-5-en-3-yl] acetate
CID 53343505
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-yl] acetate
CID 134831842
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(tributylstannylmethyl)hex-5-enyl] 2,2-dimethylpropanoate
CID 10875838
[(3R)-5-(trimethylsilylmethyl)-3-trimethylsilyloxyhex-5-enyl] 2,2-dimethylpropanoate
CID 11233669
[(2R,3R,4R)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enyl] 2,2-dimethylpropanoate
CID 11794464
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 14378824
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(tributylstannylmethyl)hex-5-enyl] 2,2-dimethylpropanoate
CID 15442530
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 16046607
1-[Tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl butanoate
CID 46201682
[(3R)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl] butanoate
CID 46201683
3-[ethenyl(dimethyl)silyl]oxyhex-5-enyl (Z)-5-iodopent-4-enoate
CID 46939260
2-(2,2-dimethyl-5,6-dihydrooxasilin-6-yl)ethyl (Z)-5-iodopent-4-enoate
CID 46939261

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate (CID 11224448) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate is C=C(I)C[C@H](CCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is OOPCWECCPXJTDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33IO3Si/c1-13(18)12-14(21-22(8,9)17(5,6)7)10-11-20-15(19)16(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 440.44 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11224448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).