(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one

C21H35IN2O2SeSi — CID 52941365

IUPAC(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/C3CCCCC3)[Se]/C(=C/I)C[C@H]12
InChIInChI=1S/C21H35IN2O2SeSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h13-15,17-18H,7-12H2,1-6H3/b16-13+,23-20-/t14-,17-,18-/m1/s1
InChIKeyIOBNVXALKLIYTN-KQTARZCWSA-N
MW581.47 g/mol
LogP5.30
Rot. Bonds4

About (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one

(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 52941365) has the molecular formula C21H35IN2O2SeSi and a molecular weight of 581.47 g/mol. Its IUPAC name is (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one
PubChem CID52941365
Molecular FormulaC21H35IN2O2SeSi
Molecular Weight581.47 g/mol
Exact Mass582.07
IUPAC Name(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/C3CCCCC3)[Se]/C(=C/I)C[C@H]12
InChIInChI=1S/C21H35IN2O2SeSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h13-15,17-18H,7-12H2,1-6H3/b16-13+,23-20-/t14-,17-,18-/m1/s1
InChIKeyIOBNVXALKLIYTN-KQTARZCWSA-N
XLogP5.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one (CID 52941365) is (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2/C(=N/C3CCCCC3)[Se]/C(=C/I)C[C@H]12.
What is the InChIKey of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is IOBNVXALKLIYTN-KQTARZCWSA-N. The full InChI is InChI=1S/C21H35IN2O2SeSi/c1-14(26-28(5,6)21(2,3)4)18-17-12-16(13-22)27-20(24(17)19(18)25)23-15-10-8-7-9-11-15/h13-15,17-18H,7-12H2,1-6H3/b16-13+,23-20-/t14-,17-,18-/m1/s1.
What are the key properties of (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one?
(4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 581.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-cyclohexylimino-4-(iodomethylidene)-3-selena-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 52941365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).