methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate

C21H43IO4Si2 — CID 86600623

IUPACmethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-19(23)24-7)18(15-16-22)26-28(10,11)21(4,5)6/h15-18H,12-14H2,1-11H3/b16-15+/t17-,18+/m0/s1
InChIKeyCGISSXYNWYYEBI-SWESGNQDSA-N
MW542.65 g/mol
LogP7.06
Rot. Bonds10

About methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate

methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate (PubChem CID 86600623) has the molecular formula C21H43IO4Si2 and a molecular weight of 542.65 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
PubChem CID86600623
Molecular FormulaC21H43IO4Si2
Molecular Weight542.65 g/mol
Exact Mass542.17
IUPAC Namemethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
SMILESCOC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-19(23)24-7)18(15-16-22)26-28(10,11)21(4,5)6/h15-18H,12-14H2,1-11H3/b16-15+/t17-,18+/m0/s1
InChIKeyCGISSXYNWYYEBI-SWESGNQDSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate (CID 86600623) is methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate is COC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The InChIKey is CGISSXYNWYYEBI-SWESGNQDSA-N. The full InChI is InChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-19(23)24-7)18(15-16-22)26-28(10,11)21(4,5)6/h15-18H,12-14H2,1-11H3/b16-15+/t17-,18+/m0/s1.
What are the key properties of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate has a molecular weight of 542.65 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate is sourced from PubChem (CID 86600623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).