methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate

C14H27IO3Si — CID 14313446

IUPACmethyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I
InChIInChI=1S/C14H27IO3Si/c1-10(9-15)12(11(2)13(16)17-6)18-19(7,8)14(3,4)5/h9,11-12H,1-8H3/b10-9+/t11-,12+/m1/s1
InChIKeyAIIUNKXNDIVPAZ-ZGFRAZBVSA-N
MW398.36 g/mol
LogP4.52
Rot. Bonds5

About methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate

methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate (PubChem CID 14313446) has the molecular formula C14H27IO3Si and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate
PubChem CID14313446
Molecular FormulaC14H27IO3Si
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Namemethyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate
SMILESCOC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I
InChIInChI=1S/C14H27IO3Si/c1-10(9-15)12(11(2)13(16)17-6)18-19(7,8)14(3,4)5/h9,11-12H,1-8H3/b10-9+/t11-,12+/m1/s1
InChIKeyAIIUNKXNDIVPAZ-ZGFRAZBVSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.52
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,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate?
The IUPAC name of methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate (CID 14313446) is methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate?
The canonical SMILES for methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate is COC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/I.
What is the InChIKey of methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate?
The InChIKey is AIIUNKXNDIVPAZ-ZGFRAZBVSA-N. The full InChI is InChI=1S/C14H27IO3Si/c1-10(9-15)12(11(2)13(16)17-6)18-19(7,8)14(3,4)5/h9,11-12H,1-8H3/b10-9+/t11-,12+/m1/s1.
What are the key properties of methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate?
methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate has a molecular weight of 398.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,4-dimethylpent-4-enoate is sourced from PubChem (CID 14313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).