(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one

C17H29IO3Si — CID 11351062

IUPAC(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](CC/C=C/I)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C17H29IO3Si/c1-13-11-14(16(19)20-13)12-15(9-7-8-10-18)21-22(5,6)17(2,3)4/h8,10-11,13,15H,7,9,12H2,1-6H3/b10-8+/t13-,15+/m0/s1
InChIKeyJEXZHSWFILTJKH-XMTZHVTGSA-N
MW436.41 g/mol
LogP5.37
Rot. Bonds7

About (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one (PubChem CID 11351062) has the molecular formula C17H29IO3Si and a molecular weight of 436.41 g/mol. Its IUPAC name is (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one
PubChem CID11351062
Molecular FormulaC17H29IO3Si
Molecular Weight436.41 g/mol
Exact Mass436.09
IUPAC Name(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](CC/C=C/I)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C17H29IO3Si/c1-13-11-14(16(19)20-13)12-15(9-7-8-10-18)21-22(5,6)17(2,3)4/h8,10-11,13,15H,7,9,12H2,1-6H3/b10-8+/t13-,15+/m0/s1
InChIKeyJEXZHSWFILTJKH-XMTZHVTGSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.37
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 (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one (CID 11351062) is (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(C[C@@H](CC/C=C/I)O[Si](C)(C)C(C)(C)C)C(=O)O1.
What is the InChIKey of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is JEXZHSWFILTJKH-XMTZHVTGSA-N. The full InChI is InChI=1S/C17H29IO3Si/c1-13-11-14(16(19)20-13)12-15(9-7-8-10-18)21-22(5,6)17(2,3)4/h8,10-11,13,15H,7,9,12H2,1-6H3/b10-8+/t13-,15+/m0/s1.
What are the key properties of (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 436.41 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11351062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).