(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one

C12H21IO2Si — CID 15410931

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(=O)CC1
InChIInChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyXWYHMUYXLHQPJJ-VIFPVBQESA-N
MW352.29 g/mol
LogP4.06
Rot. Bonds2

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one (PubChem CID 15410931) has the molecular formula C12H21IO2Si and a molecular weight of 352.29 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
PubChem CID15410931
Molecular FormulaC12H21IO2Si
Molecular Weight352.29 g/mol
Exact Mass352.04
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(=O)CC1
InChIInChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyXWYHMUYXLHQPJJ-VIFPVBQESA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one (CID 15410931) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(=O)CC1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The InChIKey is XWYHMUYXLHQPJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one has a molecular weight of 352.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one is sourced from PubChem (CID 15410931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).