methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate

C17H33IO3Si — CID 169258103

IUPACmethyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESCOC(=O)CCC[C@@H](/C=C/I)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H33IO3Si/c1-13(2)22(14(3)4,15(5)6)21-16(11-12-18)9-8-10-17(19)20-7/h11-16H,8-10H2,1-7H3/b12-11+/t16-/m0/s1
InChIKeyWKEBUBOMOYVDJQ-PCUGXKRQSA-N
MW440.44 g/mol
LogP5.84
Rot. Bonds10

About methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate

methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate (PubChem CID 169258103) has the molecular formula C17H33IO3Si and a molecular weight of 440.44 g/mol. Its IUPAC name is methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate
PubChem CID169258103
Molecular FormulaC17H33IO3Si
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Namemethyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate
SMILESCOC(=O)CCC[C@@H](/C=C/I)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C17H33IO3Si/c1-13(2)22(14(3)4,15(5)6)21-16(11-12-18)9-8-10-17(19)20-7/h11-16H,8-10H2,1-7H3/b12-11+/t16-/m0/s1
InChIKeyWKEBUBOMOYVDJQ-PCUGXKRQSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate?
The IUPAC name of methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate (CID 169258103) is methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate.
What is the SMILES notation for methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate?
The canonical SMILES for methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate is COC(=O)CCC[C@@H](/C=C/I)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate?
The InChIKey is WKEBUBOMOYVDJQ-PCUGXKRQSA-N. The full InChI is InChI=1S/C17H33IO3Si/c1-13(2)22(14(3)4,15(5)6)21-16(11-12-18)9-8-10-17(19)20-7/h11-16H,8-10H2,1-7H3/b12-11+/t16-/m0/s1.
What are the key properties of methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate?
methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate has a molecular weight of 440.44 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate is sourced from PubChem (CID 169258103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).