[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate

C16H29IO4Si — CID 24766120

IUPAC[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESC[C@H](CC=O)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29IO4Si/c1-13(10-12-18)20-15(19)8-7-14(9-11-17)21-22(5,6)16(2,3)4/h9,11-14H,7-8,10H2,1-6H3/b11-9+/t13-,14+/m1/s1
InChIKeyGPSFPSYROPWJBC-CACDNMLQSA-N
MW440.39 g/mol
LogP4.63
Rot. Bonds9

About [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate

[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (PubChem CID 24766120) has the molecular formula C16H29IO4Si and a molecular weight of 440.39 g/mol. Its IUPAC name is [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.

Molecular Properties

Compound Name[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
PubChem CID24766120
Molecular FormulaC16H29IO4Si
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC Name[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESC[C@H](CC=O)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29IO4Si/c1-13(10-12-18)20-15(19)8-7-14(9-11-17)21-22(5,6)16(2,3)4/h9,11-14H,7-8,10H2,1-6H3/b11-9+/t13-,14+/m1/s1
InChIKeyGPSFPSYROPWJBC-CACDNMLQSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate with MolForge

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Related Compounds

[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11124647
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11966878
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 56964718
[(2R)-5-oxopentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552944
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166345
3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166346

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The IUPAC name of [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (CID 24766120) is [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.
What is the SMILES notation for [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The canonical SMILES for [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is C[C@H](CC=O)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The InChIKey is GPSFPSYROPWJBC-CACDNMLQSA-N. The full InChI is InChI=1S/C16H29IO4Si/c1-13(10-12-18)20-15(19)8-7-14(9-11-17)21-22(5,6)16(2,3)4/h9,11-14H,7-8,10H2,1-6H3/b11-9+/t13-,14+/m1/s1.
What are the key properties of [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate has a molecular weight of 440.39 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is sourced from PubChem (CID 24766120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).