methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate

C13H25IO4Si — CID 89272980

IUPACmethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
SMILESCOC(=O)C[C@@H](CC(=O)CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO4Si/c1-13(2,3)19(5,6)18-11(7-10(15)9-14)8-12(16)17-4/h11H,7-9H2,1-6H3/t11-/m1/s1
InChIKeyISRRCQZZGAETIM-LLVKDONJSA-N
MW400.33 g/mol
LogP3.33
Rot. Bonds7

About methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate (PubChem CID 89272980) has the molecular formula C13H25IO4Si and a molecular weight of 400.33 g/mol. Its IUPAC name is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
PubChem CID89272980
Molecular FormulaC13H25IO4Si
Molecular Weight400.33 g/mol
Exact Mass400.06
IUPAC Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
SMILESCOC(=O)C[C@@H](CC(=O)CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO4Si/c1-13(2,3)19(5,6)18-11(7-10(15)9-14)8-12(16)17-4/h11H,7-9H2,1-6H3/t11-/m1/s1
InChIKeyISRRCQZZGAETIM-LLVKDONJSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
CID 161088796
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 90371671
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate
CID 175036286
methane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl (3R)-3-hydroxyhex-5-enoate;methyl (3R)-3-hydroxy-5-oxohexanoate
CID 158941536
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate?
The IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate (CID 89272980) is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate.
What is the SMILES notation for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate?
The canonical SMILES for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate is COC(=O)C[C@@H](CC(=O)CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate?
The InChIKey is ISRRCQZZGAETIM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25IO4Si/c1-13(2,3)19(5,6)18-11(7-10(15)9-14)8-12(16)17-4/h11H,7-9H2,1-6H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate?
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate has a molecular weight of 400.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate is sourced from PubChem (CID 89272980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).