methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate

C22H41IO3Si — CID 58542627

IUPACmethyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate
SMILESCC[C@@H](C)CCC/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I)C(=O)OC
InChIInChI=1S/C22H41IO3Si/c1-10-17(2)12-11-13-19(21(24)25-7)14-15-20(18(3)16-23)26-27(8,9)22(4,5)6/h14,16-17,20H,10-13,15H2,1-9H3/b18-16+,19-14-/t17-,20+/m1/s1
InChIKeyWMJDEZOXYDCARK-FNUNTFBHSA-N
MW508.56 g/mol
LogP7.42
Rot. Bonds11

About methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate

methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate (PubChem CID 58542627) has the molecular formula C22H41IO3Si and a molecular weight of 508.56 g/mol. Its IUPAC name is methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate.

Molecular Properties

Compound Namemethyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate
PubChem CID58542627
Molecular FormulaC22H41IO3Si
Molecular Weight508.56 g/mol
Exact Mass508.19
IUPAC Namemethyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate
SMILESCC[C@@H](C)CCC/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I)C(=O)OC
InChIInChI=1S/C22H41IO3Si/c1-10-17(2)12-11-13-19(21(24)25-7)14-15-20(18(3)16-23)26-27(8,9)22(4,5)6/h14,16-17,20H,10-13,15H2,1-9H3/b18-16+,19-14-/t17-,20+/m1/s1
InChIKeyWMJDEZOXYDCARK-FNUNTFBHSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 57.42
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate?
The IUPAC name of methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate (CID 58542627) is methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate.
What is the SMILES notation for methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate?
The canonical SMILES for methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate is CC[C@@H](C)CCC/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I)C(=O)OC.
What is the InChIKey of methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate?
The InChIKey is WMJDEZOXYDCARK-FNUNTFBHSA-N. The full InChI is InChI=1S/C22H41IO3Si/c1-10-17(2)12-11-13-19(21(24)25-7)14-15-20(18(3)16-23)26-27(8,9)22(4,5)6/h14,16-17,20H,10-13,15H2,1-9H3/b18-16+,19-14-/t17-,20+/m1/s1.
What are the key properties of methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate?
methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate has a molecular weight of 508.56 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-enylidene]-6-methyloctanoate is sourced from PubChem (CID 58542627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).