methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H15NO6S3 — CID 18602613

IUPACmethyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)SS[C@@H]2[C@@H]([C@@H](C)OS(C)(=O)=O)C(=O)N12
InChIInChI=1S/C11H15NO6S3/c1-5(18-21(4,15)16)7-9(13)12-8(11(14)17-3)6(2)19-20-10(7)12/h5,7,10H,1-4H3/t5-,7+,10-/m1/s1
InChIKeyNYOMWFJIWWVHQZ-NJUACVTBSA-N
MW353.44 g/mol
LogP0.94
Rot. Bonds4

About methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18602613) has the molecular formula C11H15NO6S3 and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18602613
Molecular FormulaC11H15NO6S3
Molecular Weight353.44 g/mol
Exact Mass353.01
IUPAC Namemethyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)SS[C@@H]2[C@@H]([C@@H](C)OS(C)(=O)=O)C(=O)N12
InChIInChI=1S/C11H15NO6S3/c1-5(18-21(4,15)16)7-9(13)12-8(11(14)17-3)6(2)19-20-10(7)12/h5,7,10H,1-4H3/t5-,7+,10-/m1/s1
InChIKeyNYOMWFJIWWVHQZ-NJUACVTBSA-N
XLogP0.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18602613) is methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)SS[C@@H]2[C@@H]([C@@H](C)OS(C)(=O)=O)C(=O)N12.
What is the InChIKey of methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NYOMWFJIWWVHQZ-NJUACVTBSA-N. The full InChI is InChI=1S/C11H15NO6S3/c1-5(18-21(4,15)16)7-9(13)12-8(11(14)17-3)6(2)19-20-10(7)12/h5,7,10H,1-4H3/t5-,7+,10-/m1/s1.
What are the key properties of methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18602613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).