(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one

C12H19IO2Si — CID 166440990

IUPAC(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@@H](/C=C\I)O[Si](C)(C)C)C1
InChIInChI=1S/C12H19IO2Si/c1-9-7-10(11(14)8-9)12(5-6-13)15-16(2,3)4/h5-6,8,10,12H,7H2,1-4H3/b6-5-/t10-,12-/m1/s1
InChIKeyIPBNQMLPLUXZPP-FNSKHJIESA-N
MW350.27 g/mol
LogP3.69
Rot. Bonds4

About (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one

(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one (PubChem CID 166440990) has the molecular formula C12H19IO2Si and a molecular weight of 350.27 g/mol. Its IUPAC name is (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one
PubChem CID166440990
Molecular FormulaC12H19IO2Si
Molecular Weight350.27 g/mol
Exact Mass350.02
IUPAC Name(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)[C@H]([C@@H](/C=C\I)O[Si](C)(C)C)C1
InChIInChI=1S/C12H19IO2Si/c1-9-7-10(11(14)8-9)12(5-6-13)15-16(2,3)4/h5-6,8,10,12H,7H2,1-4H3/b6-5-/t10-,12-/m1/s1
InChIKeyIPBNQMLPLUXZPP-FNSKHJIESA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one (CID 166440990) is (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one is CC1=CC(=O)[C@H]([C@@H](/C=C\I)O[Si](C)(C)C)C1.
What is the InChIKey of (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is IPBNQMLPLUXZPP-FNSKHJIESA-N. The full InChI is InChI=1S/C12H19IO2Si/c1-9-7-10(11(14)8-9)12(5-6-13)15-16(2,3)4/h5-6,8,10,12H,7H2,1-4H3/b6-5-/t10-,12-/m1/s1.
What are the key properties of (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one?
(5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 350.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(Z,1S)-3-iodo-1-trimethylsilyloxyprop-2-enyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 166440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).