tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C20H21NO6S — CID 90069210

IUPACtert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCC1=C[C@H](O/C=C2/C(=O)N(C(=O)OC(C)(C)C)[C@@H]3c4ccsc4C[C@H]23)OC1=O
InChIInChI=1S/C20H21NO6S/c1-10-7-15(26-18(10)23)25-9-13-12-8-14-11(5-6-28-14)16(12)21(17(13)22)19(24)27-20(2,3)4/h5-7,9,12,15-16H,8H2,1-4H3/b13-9+/t12-,15-,16-/m1/s1
InChIKeyVCSMAWNOUZSFEN-NHWGTAAZSA-N
MW403.46 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 90069210) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID90069210
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nametert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCC1=C[C@H](O/C=C2/C(=O)N(C(=O)OC(C)(C)C)[C@@H]3c4ccsc4C[C@H]23)OC1=O
InChIInChI=1S/C20H21NO6S/c1-10-7-15(26-18(10)23)25-9-13-12-8-14-11(5-6-28-14)16(12)21(17(13)22)19(24)27-20(2,3)4/h5-7,9,12,15-16H,8H2,1-4H3/b13-9+/t12-,15-,16-/m1/s1
InChIKeyVCSMAWNOUZSFEN-NHWGTAAZSA-N
XLogP3.47
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 90069210) is tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is CC1=C[C@H](O/C=C2/C(=O)N(C(=O)OC(C)(C)C)[C@@H]3c4ccsc4C[C@H]23)OC1=O.
What is the InChIKey of tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is VCSMAWNOUZSFEN-NHWGTAAZSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-10-7-15(26-18(10)23)25-9-13-12-8-14-11(5-6-28-14)16(12)21(17(13)22)19(24)27-20(2,3)4/h5-7,9,12,15-16H,8H2,1-4H3/b13-9+/t12-,15-,16-/m1/s1.
What are the key properties of tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5E,6R)-5-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 90069210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).