methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

C21H33NO4Si2 — CID 11154349

IUPACmethyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C([Si](C)(C)C)OC(=O)N1[C@@H]32
InChIInChI=1S/C21H33NO4Si2/c1-25-18(23)16-14-21(11-8-9-13-27(2,3)4)12-10-15-17(21)22(16)20(24)26-19(15)28(5,6)7/h16-17H,8,10-12,14H2,1-7H3/t16-,17-,21-/m0/s1
InChIKeyFJYDCMFWDJVNAU-FIKGOQFSSA-N
MW419.67 g/mol
LogP4.33
Rot. Bonds4

About methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (PubChem CID 11154349) has the molecular formula C21H33NO4Si2 and a molecular weight of 419.67 g/mol. Its IUPAC name is methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
PubChem CID11154349
Molecular FormulaC21H33NO4Si2
Molecular Weight419.67 g/mol
Exact Mass419.19
IUPAC Namemethyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C([Si](C)(C)C)OC(=O)N1[C@@H]32
InChIInChI=1S/C21H33NO4Si2/c1-25-18(23)16-14-21(11-8-9-13-27(2,3)4)12-10-15-17(21)22(16)20(24)26-19(15)28(5,6)7/h16-17H,8,10-12,14H2,1-7H3/t16-,17-,21-/m0/s1
InChIKeyFJYDCMFWDJVNAU-FIKGOQFSSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The IUPAC name of methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (CID 11154349) is methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The canonical SMILES for methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is COC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C([Si](C)(C)C)OC(=O)N1[C@@H]32.
What is the InChIKey of methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The InChIKey is FJYDCMFWDJVNAU-FIKGOQFSSA-N. The full InChI is InChI=1S/C21H33NO4Si2/c1-25-18(23)16-14-21(11-8-9-13-27(2,3)4)12-10-15-17(21)22(16)20(24)26-19(15)28(5,6)7/h16-17H,8,10-12,14H2,1-7H3/t16-,17-,21-/m0/s1.
What are the key properties of methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate has a molecular weight of 419.67 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is sourced from PubChem (CID 11154349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).