methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate

C21H43IO4Si2 — CID 11191980

IUPACmethyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
SMILESCOC(=O)C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-22)15-18(16-19(23)24-7)26-28(10,11)21(4,5)6/h12,14,17-18H,13,15-16H2,1-11H3/b14-12+/t17-,18-/m1/s1
InChIKeyYDGGMVYAOWICOK-UQPQFNMUSA-N
MW542.65 g/mol
LogP7.06
Rot. Bonds10

About methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate

methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate (PubChem CID 11191980) has the molecular formula C21H43IO4Si2 and a molecular weight of 542.65 g/mol. Its IUPAC name is methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate.

Molecular Properties

Compound Namemethyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
PubChem CID11191980
Molecular FormulaC21H43IO4Si2
Molecular Weight542.65 g/mol
Exact Mass542.17
IUPAC Namemethyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
SMILESCOC(=O)C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-22)15-18(16-19(23)24-7)26-28(10,11)21(4,5)6/h12,14,17-18H,13,15-16H2,1-11H3/b14-12+/t17-,18-/m1/s1
InChIKeyYDGGMVYAOWICOK-UQPQFNMUSA-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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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
(5S,6R,E)-methyl 5,6-bis(tert-butyldimethylsilyloxy)-8-iodooct-7-enoate
CID 86600623
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
methyl 2-[(2R,4S,6S)-6-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11783612
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
Ethyl 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11091763
methyl (7E,9E,11E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodododeca-7,9,11-trienoate
CID 59153459
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
(3R)-5-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoxy]-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 89570647
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 90705775
Methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 173013267

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The IUPAC name of methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate (CID 11191980) is methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate.
What is the SMILES notation for methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The canonical SMILES for methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate is COC(=O)C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
The InChIKey is YDGGMVYAOWICOK-UQPQFNMUSA-N. The full InChI is InChI=1S/C21H43IO4Si2/c1-20(2,3)27(8,9)25-17(13-12-14-22)15-18(16-19(23)24-7)26-28(10,11)21(4,5)6/h12,14,17-18H,13,15-16H2,1-11H3/b14-12+/t17-,18-/m1/s1.
What are the key properties of methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate?
methyl (E,3R,5R)-3,5-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,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate is sourced from PubChem (CID 11191980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).