[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate

C22H45IO4Si2 — CID 11699666

IUPAC[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[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/C22H45IO4Si2/c1-20(2,3)19(24)25-16-18(27-29(12,13)22(7,8)9)17(14-15-23)26-28(10,11)21(4,5)6/h14-15,17-18H,16H2,1-13H3/b15-14+/t17-,18-/m1/s1
InChIKeyQBZSEWZBKCJNPZ-NVGHFZOBSA-N
MW556.67 g/mol
LogP7.31
Rot. Bonds8

About [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate

[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate (PubChem CID 11699666) has the molecular formula C22H45IO4Si2 and a molecular weight of 556.67 g/mol. Its IUPAC name is [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
PubChem CID11699666
Molecular FormulaC22H45IO4Si2
Molecular Weight556.67 g/mol
Exact Mass556.19
IUPAC Name[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[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/C22H45IO4Si2/c1-20(2,3)19(24)25-16-18(27-29(12,13)22(7,8)9)17(14-15-23)26-28(10,11)21(4,5)6/h14-15,17-18H,16H2,1-13H3/b15-14+/t17-,18-/m1/s1
InChIKeyQBZSEWZBKCJNPZ-NVGHFZOBSA-N
XLogP7.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.31
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'}

Analyze [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4R)-1-Acetoxy-4-(tert-butyldimethylsilyloxy)-5-pivaloyloxyhexene
CID 134780043
[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylhex-5-enyl] 2,2-dimethylpropanoate
CID 10696242
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 16046607
[(E,2R,3S)-2-methyl-2,3-bis(triethylsilyloxy)hex-4-enyl] 2,2-dimethylpropanoate
CID 49844055
[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate
CID 71712630
[(E)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 101375160
[(E,3R)-6-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxyhex-5-en-2-yl] 2,2-dimethylpropanoate
CID 101624463
[(Z,2R)-5-iodo-2-triethylsilyloxypent-4-enyl] 2,2-dimethylpropanoate
CID 177519847
[(3R)-6-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxyhex-5-en-2-yl] 2,2-dimethylpropanoate
CID 177841836

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate (CID 11699666) is [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[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 [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is QBZSEWZBKCJNPZ-NVGHFZOBSA-N. The full InChI is InChI=1S/C22H45IO4Si2/c1-20(2,3)19(24)25-16-18(27-29(12,13)22(7,8)9)17(14-15-23)26-28(10,11)21(4,5)6/h14-15,17-18H,16H2,1-13H3/b15-14+/t17-,18-/m1/s1.
What are the key properties of [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate?
[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 556.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).