(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one

C12H21IO2Si — CID 134861146

IUPAC(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C(I)C(=O)C1
InChIInChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-10(13)11(14)8-9/h7,9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyDGDVBDZAVPHIKS-VIFPVBQESA-N
MW352.29 g/mol
LogP4.06
Rot. Bonds2

About (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one (PubChem CID 134861146) has the molecular formula C12H21IO2Si and a molecular weight of 352.29 g/mol. Its IUPAC name is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
PubChem CID134861146
Molecular FormulaC12H21IO2Si
Molecular Weight352.29 g/mol
Exact Mass352.04
IUPAC Name(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C(I)C(=O)C1
InChIInChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-10(13)11(14)8-9/h7,9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyDGDVBDZAVPHIKS-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 (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one (CID 134861146) is (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC=C(I)C(=O)C1.
What is the InChIKey of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
The InChIKey is DGDVBDZAVPHIKS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21IO2Si/c1-12(2,3)16(4,5)15-9-6-7-10(13)11(14)8-9/h7,9H,6,8H2,1-5H3/t9-/m0/s1.
What are the key properties of (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one?
(5S)-5-[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 (5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-one is sourced from PubChem (CID 134861146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).