[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate

C22H39IO3Si — CID 11060245

IUPAC[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CI)COC(=O)C(C)(C)C
InChIInChI=1S/C22H39IO3Si/c1-16(15-25-20(24)21(4,5)6)14-18(3)19(17(2)12-13-23)26-27(10,11)22(7,8)9/h14,17-19H,15H2,1-11H3/b16-14-/t17-,18-,19-/m0/s1
InChIKeyQPDJWJUWYPYZCA-IIYQRABJSA-N
MW506.54 g/mol
LogP6.58
Rot. Bonds7

About [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate

[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate (PubChem CID 11060245) has the molecular formula C22H39IO3Si and a molecular weight of 506.54 g/mol. Its IUPAC name is [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate
PubChem CID11060245
Molecular FormulaC22H39IO3Si
Molecular Weight506.54 g/mol
Exact Mass506.17
IUPAC Name[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate
SMILESC/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CI)COC(=O)C(C)(C)C
InChIInChI=1S/C22H39IO3Si/c1-16(15-25-20(24)21(4,5)6)14-18(3)19(17(2)12-13-23)26-27(10,11)22(7,8)9/h14,17-19H,15H2,1-11H3/b16-14-/t17-,18-,19-/m0/s1
InChIKeyQPDJWJUWYPYZCA-IIYQRABJSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate (CID 11060245) is [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate is C/C(=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CI)COC(=O)C(C)(C)C.
What is the InChIKey of [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate?
The InChIKey is QPDJWJUWYPYZCA-IIYQRABJSA-N. The full InChI is InChI=1S/C22H39IO3Si/c1-16(15-25-20(24)21(4,5)6)14-18(3)19(17(2)12-13-23)26-27(10,11)22(7,8)9/h14,17-19H,15H2,1-11H3/b16-14-/t17-,18-,19-/m0/s1.
What are the key properties of [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate?
[(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate has a molecular weight of 506.54 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,4,6-trimethyloct-2-en-7-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11060245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).