methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate

C17H29IO3Si — CID 134887289

IUPACmethyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate
SMILESCOC(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\C#CI
InChIInChI=1S/C17H29IO3Si/c1-13(11-10-12-18)14(17(5,6)15(19)20-7)21-22(8,9)16(2,3)4/h11,14H,1-9H3/b13-11-/t14-/m0/s1
InChIKeyPCAIAUWNZVPSLM-FZDNWWAKSA-N
MW436.41 g/mol
LogP4.92
Rot. Bonds5

About methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate

methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate (PubChem CID 134887289) has the molecular formula C17H29IO3Si and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate
PubChem CID134887289
Molecular FormulaC17H29IO3Si
Molecular Weight436.41 g/mol
Exact Mass436.09
IUPAC Namemethyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate
SMILESCOC(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\C#CI
InChIInChI=1S/C17H29IO3Si/c1-13(11-10-12-18)14(17(5,6)15(19)20-7)21-22(8,9)16(2,3)4/h11,14H,1-9H3/b13-11-/t14-/m0/s1
InChIKeyPCAIAUWNZVPSLM-FZDNWWAKSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 134980711
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
CID 14608599
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate
CID 14608601
methyl (3R,4Z,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 14608603
methyl (Z,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate
CID 71479546
methyl (3R,4Z,6E)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 71480788
methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 71480789
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethylhept-4-en-6-ynoate
CID 71480790
methyl (3R,4Z)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 71480886
methyl (3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 71480887
methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate
CID 71480890
methyl (3R,4E,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-7-tributylstannylhepta-4,6-dienoate
CID 71480971

Frequently Asked Questions

What is the IUPAC name of methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate?
The IUPAC name of methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate (CID 134887289) is methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate.
What is the SMILES notation for methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate?
The canonical SMILES for methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate is COC(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C\C#CI.
What is the InChIKey of methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate?
The InChIKey is PCAIAUWNZVPSLM-FZDNWWAKSA-N. The full InChI is InChI=1S/C17H29IO3Si/c1-13(11-10-12-18)14(17(5,6)15(19)20-7)21-22(8,9)16(2,3)4/h11,14H,1-9H3/b13-11-/t14-/m0/s1.
What are the key properties of methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate?
methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate has a molecular weight of 436.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,2,4-trimethylhept-4-en-6-ynoate is sourced from PubChem (CID 134887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).