(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H27NO7S2Si — CID 173411943

IUPAC(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[SiH](C)OC(C)([C@H]1C(=O)N2C(C(=O)O)=C(COS(C)(=O)=O)S[C@H]12)C(C)(C)C
InChIInChI=1S/C16H27NO7S2Si/c1-15(2,3)16(4,24-27(6)7)10-12(18)17-11(14(19)20)9(25-13(10)17)8-23-26(5,21)22/h10,13,27H,8H2,1-7H3,(H,19,20)/t10-,13+,16?/m0/s1
InChIKeyXYWFDYSXVIHHEA-UHTIHGQQSA-N
MW437.61 g/mol
LogP1.59
Rot. Bonds7

About (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173411943) has the molecular formula C16H27NO7S2Si and a molecular weight of 437.61 g/mol. Its IUPAC name is (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID173411943
Molecular FormulaC16H27NO7S2Si
Molecular Weight437.61 g/mol
Exact Mass437.10
IUPAC Name(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[SiH](C)OC(C)([C@H]1C(=O)N2C(C(=O)O)=C(COS(C)(=O)=O)S[C@H]12)C(C)(C)C
InChIInChI=1S/C16H27NO7S2Si/c1-15(2,3)16(4,24-27(6)7)10-12(18)17-11(14(19)20)9(25-13(10)17)8-23-26(5,21)22/h10,13,27H,8H2,1-7H3,(H,19,20)/t10-,13+,16?/m0/s1
InChIKeyXYWFDYSXVIHHEA-UHTIHGQQSA-N
XLogP1.59
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173411943) is (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[SiH](C)OC(C)([C@H]1C(=O)N2C(C(=O)O)=C(COS(C)(=O)=O)S[C@H]12)C(C)(C)C.
What is the InChIKey of (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XYWFDYSXVIHHEA-UHTIHGQQSA-N. The full InChI is InChI=1S/C16H27NO7S2Si/c1-15(2,3)16(4,24-27(6)7)10-12(18)17-11(14(19)20)9(25-13(10)17)8-23-26(5,21)22/h10,13,27H,8H2,1-7H3,(H,19,20)/t10-,13+,16?/m0/s1.
What are the key properties of (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.61 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-(methylsulfonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173411943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).