trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C16H27IN2O3SSi2 — CID 70029530

IUPACtrimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESC[Si](C)(C)N[C@@H]1C(=O)N2C=C(/C=C/CI)C(C(=O)O[Si](C)(C)C)S[C@H]12
InChIInChI=1S/C16H27IN2O3SSi2/c1-24(2,3)18-12-14(20)19-10-11(8-7-9-17)13(23-15(12)19)16(21)22-25(4,5)6/h7-8,10,12-13,15,18H,9H2,1-6H3/b8-7+/t12-,13?,15-/m1/s1
InChIKeyDHVILIURPUGDFM-MYZDZPAFSA-N
MW510.55 g/mol
LogP3.32
Rot. Bonds6

About trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 70029530) has the molecular formula C16H27IN2O3SSi2 and a molecular weight of 510.55 g/mol. Its IUPAC name is trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID70029530
Molecular FormulaC16H27IN2O3SSi2
Molecular Weight510.55 g/mol
Exact Mass510.03
IUPAC Nametrimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESC[Si](C)(C)N[C@@H]1C(=O)N2C=C(/C=C/CI)C(C(=O)O[Si](C)(C)C)S[C@H]12
InChIInChI=1S/C16H27IN2O3SSi2/c1-24(2,3)18-12-14(20)19-10-11(8-7-9-17)13(23-15(12)19)16(21)22-25(4,5)6/h7-8,10,12-13,15,18H,9H2,1-6H3/b8-7+/t12-,13?,15-/m1/s1
InChIKeyDHVILIURPUGDFM-MYZDZPAFSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 70029530) is trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is C[Si](C)(C)N[C@@H]1C(=O)N2C=C(/C=C/CI)C(C(=O)O[Si](C)(C)C)S[C@H]12.
What is the InChIKey of trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is DHVILIURPUGDFM-MYZDZPAFSA-N. The full InChI is InChI=1S/C16H27IN2O3SSi2/c1-24(2,3)18-12-14(20)19-10-11(8-7-9-17)13(23-15(12)19)16(21)22-25(4,5)6/h7-8,10,12-13,15,18H,9H2,1-6H3/b8-7+/t12-,13?,15-/m1/s1.
What are the key properties of trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 70029530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).